Chemistry Development Kit

Author(s): Marcus Ludwig, Markus Fleischauer, Kai Dührkop, Martin A. Hoffmann, Sebastian Böcker

Published in Computational Methods and Data Analysis for Metabolomics, Methods in Molecular Biology by Springer US in 2020, page: 185-207

10.1007/978-1-0716-0239-3_11

Author(s): Fergal Duffy, Nikunj Maheshwari, Nicolae-Viorel Buchete, Denis Shields

Published in Methods in Molecular Biology, Cyclic Peptide Design by Springer New York in 2019, page: 73-95

10.1007/978-1-4939-9504-2_5

Author(s): Robert D. Clark, Pankaj R. Daga

Published in Methods in Molecular Biology, Bioinformatics and Drug Discovery by Springer New York in 2019, page: 139-159

10.1007/978-1-4939-9089-4_8

Author(s): Miguel A. Campodonico, Sumesh Sukumara, Adam M. Feist, Markus J. Herrgård

Published in Methods in Molecular Biology, Synthetic Metabolic Pathways by Springer New York in 2018, page: 97-116

10.1007/978-1-4939-7295-1_7

Author(s): Francesca Grisoni, Davide Ballabio, Roberto Todeschini, Viviana Consonni

Published in Methods in Molecular Biology, Computational Toxicology by Springer New York in 2018, page: 3-53

10.1007/978-1-4939-7899-1_1

Author(s): Francesca Grisoni, Viviana Consonni, Roberto Todeschini

Published in Methods in Molecular Biology, Computational Chemogenomics by Springer New York in 2018, page: 171-209

10.1007/978-1-4939-8639-2_5

Author(s): Yoshihiro Yamanishi

Published in Methods in Molecular Biology, Computational Chemogenomics by Springer New York in 2018, page: 355-368

10.1007/978-1-4939-8639-2_12

Author(s): Ashley Taylor, Bradley C. Doak, Martin J. Scanlon

Published in Methods in Enzymology, Modern Approaches in Drug Discovery by Elsevier in 2018, page: 97-115

10.1016/bs.mie.2018.09.018

Author(s): Christin Rakers

Published in Methods in Molecular Biology, Computational Chemogenomics by Springer New York in 2018, page: 227-277

10.1007/978-1-4939-8639-2_7

Author(s): Michael Witting

Published in Methods in Molecular Biology, Metabolic Profiling by Springer New York in 2018, page: 41-61

10.1007/978-1-4939-7643-0_4

Author(s): Masaaki Kotera

Published in Methods in Molecular Biology, Computational Chemogenomics by Springer New York in 2018, page: 211-225

10.1007/978-1-4939-8639-2_6

Author(s): Matteo Floris, Stefania Olla

Published in Methods in Molecular Biology, Computational Toxicology by Springer New York in 2018, page: 171-179

10.1007/978-1-4939-7899-1_7

Author(s): Alessandro Brigo, Wolfgang Muster

Published in Methods in Molecular Biology, In Silico Methods for Predicting Drug Toxicity by Springer New York in 2016, page: 475-510

10.1007/978-1-4939-3609-0_20

Author(s): P. Gago-Ferrero, E.L. Schymanski, J. Hollender, N.S. Thomaidis

Published in Applications of Time-of-Flight and Orbitrap Mass Spectrometry in Environmental, Food, Doping, and Forensic Analysis, Comprehensive Analytical Chemistry by Elsevier in 2016, page: 381-403

10.1016/bs.coac.2016.01.012

Author(s): Ernst Ahlberg, Ola Spjuth, Catrin Hasselgren, Lars Carlsson

Published in Statistical Learning and Data Sciences, Lecture Notes in Computer Science by Springer International Publishing in 2015, page: 323-334

10.1007/978-3-319-17091-6_27

Author(s): Radoslav Krivák, David Hoksza

Published in Algorithms for Computational Biology, Lecture Notes in Computer Science by Springer International Publishing in 2015, page: 41-52

10.1007/978-3-319-21233-3_4

Author(s): Martin Gronemann, Michael Jünger, Nils Kriege, Petra Mutzel

Published in Communications in Computer and Information Science, Computer Vision, Imaging and Computer Graphics -- Theory and Applications by Springer Berlin Heidelberg in 2014, page: 85-100

10.1007/978-3-662-44911-0_6

Author(s): Pravin Ambure, Rahul Balasaheb Aher, Kunal Roy

Published in Methods in Pharmacology and Toxicology, Computer-Aided Drug Discovery by Springer New York in 2014, page: 257-296

10.1007/7653_2014_35

Author(s): Fergal J. Duffy, Marc Devocelle, Denis C. Shields

Published in Methods in Molecular Biology, Computational Peptidology by Springer New York in 2014, page: 241-271

10.1007/978-1-4939-2285-7_11

Author(s): Ping Zhang, Pankaj Agarwal, Zoran Obradovic

Published in Advanced Information Systems Engineering, Lecture Notes in Computer Science by Springer Berlin Heidelberg in 2013, page: 579-594

10.1007/978-3-642-40994-3_37

Author(s): Tyler W. H. Backman, Thomas Girke

Published in Methods in Molecular Biology, Plant Chemical Genomics by Humana Press in 2013, page: 145-157

10.1007/978-1-62703-592-7_15

Author(s): Aileen Day, Antony Williams, Colin Batchelor, Richard Kidd, Valery Tkachenko

Published in Open Source Software in Life Science Research by Elsevier in 2012, page: 63-87

10.1533/9781908818249.63

Author(s): Egon Willighagen, Roman Affentranger, Roland Grafström, Barry Hardy, Nina Jeliazkova, Ola Spjuth

Published in Open Source Software in Life Science Research by Elsevier in 2012, page: 35-61

10.1533/9781908818249.35

Author(s): Antony J. Williams, Sean Ekins, Ola Spjuth, Egon L. Willighagen

Published in Methods in Molecular Biology, Computational Toxicology by Humana Press in 2012, page: 221-241

10.1007/978-1-62703-050-2_10

Author(s): Janna Hastings, Zara Josephs, Christoph Steinbeck

Published in Methods in Molecular Biology, Computational Toxicology by Humana Press in 2012, page: 193-219

10.1007/978-1-62703-050-2_9

Author(s): Chidochangu P. Mpamhanga, Joanna L. Sharman, Anthony J. Harmar

Published in Methods in Molecular Biology, Receptor Binding Techniques by Humana Press in 2012, page: 15-29

10.1007/978-1-61779-909-9_2

Author(s): Paula de Matos, Nico Adams, Janna Hastings, Pablo Moreno, Christoph Steinbeck

Published in Methods in Molecular Biology, Chemical Proteomics by Humana Press in 2011, page: 273-296

10.1007/978-1-61779-364-6_19

Author(s): Puneet Sharma, Srinivasa Salapaka, Carolyn Beck

Published in Methods in Molecular Biology, Chemical Library Design by Humana Press in 2010, page: 71-89

10.1007/978-1-60761-931-4_4

Author(s): Tze Hau Lam, Paul H. Bernardo, Christina L.L. Chai, Joo Chuan Tong

Published in Methods in Molecular Biology, Chemical Library Design by Humana Press in 2010, page: 347-356

10.1007/978-1-60761-931-4_18

Author(s): Fadi Towfic, M. Heather West Greenlee, Vasant Honavar

Published in Lecture Notes in Computer Science, Algorithms in Bioinformatics by Springer Berlin Heidelberg in 2009, page: 345-361

10.1007/978-3-642-04241-6_29

Author(s): Mohamed Amine Omrani, Wady Naanaa

Published in Proceedings of the 9th Hellenic Conference on Artificial Intelligence by ACM in 2016

10.1145/2903220.2903234

Author(s): Pritesh Mistry, Anna Palczewska, Daniel Neagu, Paul Trundle

Published in 2014 14th UK Workshop on Computational Intelligence (UKCI) by IEEE in 2014

10.1109/ukci.2014.6930194

Author(s): Ingo Wassink, Paul E. van der Vet, Katy Wolstencroft, Pieter B.T. Neerincx, Marco Roos, Han Rauwerda, Timo M. Breit

Published in 2009 Congress on Services - I by IEEE in 2009

10.1109/services-i.2009.48

Author(s): Fadi Towfic, M. Heather West Greenlee, Vasant Honavar

Published in 2009 IEEE International Conference on Bioinformatics and Biomedicine by IEEE in 2009

10.1109/bibm.2009.85

Author(s): M. Fanton, M. Floris, G. Frau, M. Sturlese, J. Masciocchi, P. Palla, F. Cedrati, P. Rodriguez-Tomé, S. Moro

Published in 2008 International Conference on Biocomputation, Bioinformatics, and Biomedical Technologies by IEEE in 2008

10.1109/biotechno.2008.37

Author(s): Ingoo Lee, Hojung Nam

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2022

10.1186/s13321-022-00584-w

Author(s): Ammar Ammar, Rachel Cavill, Chris Evelo, Egon Willighagen

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2022

10.1186/s13321-021-00573-5

Author(s): F. I. Saldívar-González, V. D. Aldas-Bulos, J. L. Medina-Franco, F. Plisson

Published in Chemical Science by Royal Society of Chemistry (RSC) in 2022, page: 1526-1546

10.1039/d1sc04471k

Author(s): Jie Qian, Fang-liang Song, Rui Liang, Xue-jie Wang, Ying Liang, Jie Dong, Wen-bin Zeng

Published in Food and Chemical Toxicology by Elsevier BV in 2022, page: 113325

10.1016/j.fct.2022.113325

Author(s): Nansu Zong, Ning Li, Andrew Wen, Victoria Ngo, Yue Yu, Ming Huang, Shaika Chowdhury, Chao Jiang, Sunyang Fu, Richard Weinshilboum, Guoqian Jiang, Lawrence Hunter, Hongfang Liu

Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2022

10.1093/bib/bbac199

Author(s): Andrea Jacobs, Dustin Williams, Katherine Hickey, Nathan Patrick, Antony J. Williams, Stuart Chalk, Leah McEwen, Egon Willighagen, Martin Walker, Evan Bolton, Gabriel Sinclair, Adam Sanford

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2022, page: 2737-2743

10.1021/acs.jcim.2c00268

Author(s): Dominique Sydow, Jaime Rodríguez-Guerra, Talia B Kimber, David Schaller, Corey J Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer

Published in Nucleic Acids Research by Oxford University Press (OUP) in 2022, page: W753-W760

10.1093/nar/gkac267

Author(s): Jonas Schaub, Julian Zander, Achim Zielesny, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2022

10.1186/s13321-022-00656-x

Author(s): Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2022

10.1186/s13321-022-00620-9

Author(s): Barbara R. Terlouw, Sophie P. J. M. Vromans, Marnix H. Medema

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2022

10.1186/s13321-022-00616-5

Author(s): Guobo Xie, Haojie Xu, Jianming Li, Guosheng Gu, Yuping Sun, Zhiyi Lin, Yinting Zhu, Weiming Wang, Youfu Wang, Jiang Shao

Published in Computers & Chemical Engineering by Elsevier BV in 2022, page: 107947

10.1016/j.compchemeng.2022.107947

Author(s): Hiba Mohammed Taha, Reza Aalizadeh, Nikiforos Alygizakis, Jean-Philippe Antignac, Hans Peter H. Arp, Richard Bade, Nancy Baker, Lidia Belova, Lubertus Bijlsma, Evan E. Bolton, Werner Brack, Alberto Celma, Wen-Ling Chen, Tiejun Cheng, Parviel Chirsir, Ľuboš Čirka, Lisa A. D’Agostino, Yannick Djoumbou Feunang, Valeria Dulio, Stellan Fischer, Pablo Gago-Ferrero, Aikaterini Galani, Birgit Geueke, Natalia Głowacka, Juliane Glüge, Ksenia Groh, Sylvia Grosse, Peter Haglund, Pertti J. Hakkinen, Sarah E. Hale, Felix Hernandez, Elisabeth M.-L. Janssen, Tim Jonkers, Karin Kiefer, Michal Kirchner, Jan Koschorreck, Martin Krauss, Jessy Krier, Marja H. Lamoree, Marion Letzel, Thomas Letzel, Qingliang Li, James Little, Yanna Liu, David M. Lunderberg, Jonathan W. Martin, Andrew D. McEachran, John A. McLean, Christiane Meier, Jeroen Meijer, Frank Menger, Carla Merino, Jane Muncke, Matthias Muschket, Michael Neumann, Vanessa Neveu, Kelsey Ng, Herbert Oberacher, Jake O’Brien, Peter Oswald, Martina Oswaldova, Jaqueline A. Picache, Cristina Postigo, Noelia Ramirez, Thorsten Reemtsma, Justin Renaud, Pawel Rostkowski, Heinz Rüdel, Reza M. Salek, Saer Samanipour, Martin Scheringer, Ivo Schliebner, Wolfgang Schulz, Tobias Schulze, Manfred Sengl, Benjamin A. Shoemaker, Kerry Sims, Heinz Singer, Randolph R. Singh, Mark Sumarah, Paul A. Thiessen, Kevin V. Thomas, Sonia Torres, Xenia Trier, Annemarie P. van Wezel, Roel C. H. Vermeulen, Jelle J. Vlaanderen, Peter C. von der Ohe, Zhanyun Wang, Antony J. Williams, Egon L. Willighagen, David S. Wishart, Jian Zhang, Nikolaos S. Thomaidis, Juliane Hollender, Jaroslav Slobodnik, Emma L. Schymanski

Published in Environmental Sciences Europe by Springer Science and Business Media LLC in 2022

10.1186/s12302-022-00680-6

Author(s): Adriano Rutz, Maria Sorokina, Jakub Galgonek, Daniel Mietchen, Egon Willighagen, Arnaud Gaudry, James G Graham, Ralf Stephan, Roderic Page, Jiří Vondrášek, Christoph Steinbeck, Guido F Pauli, Jean-Luc Wolfender, Jonathan Bisson, Pierre-Marie Allard

Published in eLife by eLife Sciences Publications, Ltd in 2022

10.7554/elife.70780

Author(s): Kohulan Rajan, Christoph Steinbeck, Achim Zielesny

Published in Digital Discovery by Royal Society of Chemistry (RSC) in 2022, page: 84-90

10.1039/d1dd00013f

Author(s): Abhinit Kumar, Saurabh Loharch, Sunil Kumar, Rajesh P. Ringe, Raman Parkesh

Published in Computational and Structural Biotechnology Journal by Elsevier BV in 2021, page: 424-438

10.1016/j.csbj.2020.12.028

Author(s): Yan-Kai Chen, Steven Shave, Manfred Auer

Published in Processes by MDPI AG in 2021, page: 2029

10.3390/pr9112029

Author(s): David S.P. Cardoso, Annamária Kincses, Márta Nové, Gabriella Spengler, Silva Mulhovo, João Aires-de-Sousa, Daniel J.V.A. dos Santos, Maria-José U. Ferreira

Published in European Journal of Medicinal Chemistry by Elsevier BV in 2021, page: 112985

10.1016/j.ejmech.2020.112985

Author(s): Sabina Podlewska, Rafał Kurczab

Published in Molecules by MDPI AG in 2021, page: 1607

10.3390/molecules26061607

Author(s): Keerthana Jaganathan, Hilal Tayara, Kil To Chong

Published in International Journal of Molecular Sciences by MDPI AG in 2021, page: 8073

10.3390/ijms22158073

Author(s): Maria Sorokina, Peter Merseburger, Kohulan Rajan, Mehmet Aziz Yirik, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2021

10.1186/s13321-020-00478-9

Author(s): Ruihan Zhang, Xiaoli Li, Xingjie Zhang, Huayan Qin, Weilie Xiao

Published in Natural Product Reports by Royal Society of Chemistry (RSC) in 2021, page: 346-361

10.1039/d0np00043d

Author(s): Shaohong Yan, Aimin Yang, Shanshan Kong, Bin Bai, Xiaoyu Li

Published in Applied Soft Computing by Elsevier BV in 2021, page: 107633

10.1016/j.asoc.2021.107633

Author(s): Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2021

10.1186/s13321-021-00529-9

Author(s): Fidele Ntie-Kang, Kiran K. Telukunta, Serge A. T. Fobofou, Victor Chukwudi Osamor, Samuel A. Egieyeh, Marilia Valli, Yannick Djoumbou-Feunang, Maria Sorokina, Conrad Stork, Neann Mathai, Paul Zierep, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Smith B. Babiaka, Romuald Tematio Fouedjou, Donatus B. Eni, Simeon Akame, Augustine B. Arreyetta-Bawak, Oyere T. Ebob, Jonathan A. Metuge, Boris D. Bekono, Mustafa A. Isa, Raphael Onuku, Daniel M. Shadrack, Thommas M. Musyoka, Vaishali M. Patil, Justin J. J. van der Hooft, Vanderlan da Silva Bolzani, José L. Medina-Franco, Johannes Kirchmair, Tilmann Weber, Özlem Tastan Bishop, Marnix H. Medema, Ludger A. Wessjohann, Jutta Ludwig-Müller

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2021

10.1186/s13321-021-00546-8

Author(s): Alexander van Teijlingen, Tell Tuttle

Published in Journal of Chemical Theory and Computation by American Chemical Society (ACS) in 2021, page: 3221-3232

10.1021/acs.jctc.1c00159

Author(s): Patricia A. Vignaux, Eni Minerali, Thomas R. Lane, Daniel H. Foil, Peter B. Madrid, Ana C. Puhl, Sean Ekins

Published in Chemical Research in Toxicology by American Chemical Society (ACS) in 2021, page: 1296-1307

10.1021/acs.chemrestox.0c00466

Author(s): Jeroen Meijer, Marja Lamoree, Timo Hamers, Jean-Philippe Antignac, Sébastien Hutinet, Laurent Debrauwer, Adrian Covaci, Carolin Huber, Martin Krauss, Douglas I. Walker, Emma L. Schymanski, Roel Vermeulen, Jelle Vlaanderen

Published in Environment International by Elsevier BV in 2021, page: 106511

10.1016/j.envint.2021.106511

Author(s): Shrooq Alsenan, Isra Al-Turaiki, Alaaeldin Hafez

Published in PeerJ Computer Science by PeerJ in 2021, page: e515

10.7717/peerj-cs.515

Author(s): Maria Sorokina, Kira S. McCaffrey, Erin E. Deaton, Guoying Ma, José M. Ordovás, Penelope M. Perkins-Veazie, Christoph Steinbeck, Amnon Levi, Laurence D. Parnell

Published in Frontiers in Nutrition by Frontiers Media SA in 2021

10.3389/fnut.2021.729822

Author(s): Nikolay Kochev, Nina Jeliazkova, Gergana Tancheva

Published in Molecular Informatics by Wiley in 2021

10.1002/minf.202100027

Author(s): Hung-Lin Kan, Chia-Chi Wang, Ying-Chi Lin, Chun-Wei Tung

Published in Regulatory Toxicology and Pharmacology by Elsevier BV in 2021, page: 104815

10.1016/j.yrtph.2020.104815

Author(s): Egon Willighagen

Published in Journal of Open Source Software by The Open Journal in 2021, page: 2558

10.21105/joss.02558

Author(s): Kohulan Rajan, Jan-Mathis Hein, Christoph Steinbeck, Achim Zielesny

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2021

10.1186/s13321-021-00485-4

Author(s): Timur Gimadiev, Ramil Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur Madzhidov, Pavel Sidorov, Alexandre Varnek

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2021, page: 2015-2020

10.1021/acs.jcim.1c01105

Author(s): Ivan V. Semenyuta, Maria M. Trush, Vasyl V. Kovalishyn, Sergiy P. Rogalsky, Diana M. Hodyna, Pavel Karpov, Zhonghua Xia, Igor V. Tetko, Larisa O. Metelytsia

Published in International Journal of Molecular Sciences by MDPI AG in 2021, page: 563

10.3390/ijms22020563

Author(s): Daniel J. Fowles, David S. Palmer, Rui Guo, Sarah L. Price, John B. O. Mitchell

Published in Journal of Chemical Theory and Computation by American Chemical Society (ACS) in 2021, page: 3700-3709

10.1021/acs.jctc.1c00130

Author(s): Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Published in Nature Machine Intelligence by Springer Science and Business Media LLC in 2021, page: 144-152

10.1038/s42256-020-00284-w

Author(s): Kauê Santana, Lidiane Diniz do Nascimento, Anderson Lima e Lima, Vinícius Damasceno, Claudio Nahum, Rodolpho C. Braga, Jerônimo Lameira

Published in Frontiers in Chemistry by Frontiers Media SA in 2021

10.3389/fchem.2021.662688

Author(s): Christoph Helma, Verena Schöning, Jürgen Drewe, Philipp Boss

Published in Frontiers in Pharmacology by Frontiers Media SA in 2021

10.3389/fphar.2021.708050

Author(s): Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2021

10.1186/s13321-021-00538-8

Author(s): Emmanuel Echeverri-Jimenez, Maria Oliver-Hoyo

Published in Journal of Chemical Education by American Chemical Society (ACS) in 2021, page: 3348-3355

10.1021/acs.jchemed.1c00515

Author(s): Inês Bártolo, Bruna S. Santos, Diana Fontinha, Marta Machado, Denise Francisco, Bruno Sepodes, João Rocha, Hélder Mota-Filipe, Rui Pinto, Maria E. Figueira, Helena Barroso, Teresa Nascimento, António P. Alves de Matos, Américo J. S. Alves, Nuno G. Alves, Carlos J. V. Simões, Miguel Prudêncio, Teresa M. V. D. Pinho e Melo, Nuno Taveira

Published in ACS Infectious Diseases by American Chemical Society (ACS) in 2021, page: 421-434

10.1021/acsinfecdis.0c00768

Author(s): Ya Chen, Johannes Kirchmair

Published in Molecular Informatics by Wiley in 2020

10.1002/minf.202000171

Author(s): Emma Ricart, Maude Pupin, Markus Müller, Frédérique Lisacek

Published in Analytical Chemistry by American Chemical Society (ACS) in 2020, page: 15862-15871

10.1021/acs.analchem.0c03208

Author(s): Aijaz Ahmad Malik, Chuleeporn Phanus‐umporn, Nalini Schaduangrat, Watshara Shoombuatong, Chartchalerm Isarankura‐Na‐Ayudhya, Chanin Nantasenamat

Published in Journal of Computational Chemistry by Wiley in 2020, page: 1820-1834

10.1002/jcc.26223

Author(s): Ravi Jain, Sakshi Gupta, Manoj Munde, Soumya Pati, Shailja Singh

Published in Biochemical Journal by Portland Press Ltd. in 2020, page: 1951-1970

10.1042/bcj20200045

Author(s): Pavlo V. Zadorozhnii, Vadym V. Kiselev, Aleksandr V. Kharchenko

Published in European Journal of Pharmaceutical Sciences by Elsevier BV in 2020, page: 105538

10.1016/j.ejps.2020.105538

Author(s): José-Manuel Gally, Stéphane Bourg, Jade Fogha, Quoc-Tuan Do, Samia Aci-Sèche, Pascal Bonnet

Published in Current Medicinal Chemistry by Bentham Science Publishers Ltd. in 2020, page: 6480-6494

10.2174/0929867326666190614160451

Author(s): Michael P. Mazanetz, Charlotte H.F. Goode, Ewa I. Chudyk

Published in Current Medicinal Chemistry by Bentham Science Publishers Ltd. in 2020, page: 6458-6479

10.2174/0929867326666190409141016

Author(s): Huiyuan Chen, Feixiong Cheng, Jing Li

Published in PLOS Computational Biology by Public Library of Science (PLoS) in 2020, page: e1008040

10.1371/journal.pcbi.1008040

Author(s): Kanica Sachdev, Manoj K. Gupta

Published in Drug Development Research by Wiley in 2020, page: 650-670

10.1002/ddr.21669

Author(s): Chaokun Yan, Luping Feng, Wenxiu Wang, Jianlin Wang, Ge Zhang, Junwei Luo

Published in Current Molecular Medicine by Bentham Science Publishers Ltd. in 2020, page: 442-451

10.2174/1566524019666191115103307

Author(s): Lavanya Nagamalla, J. V. Shanmukha Kumar

Published in Journal of Biomolecular Structure and Dynamics by Informa UK Limited in 2020, page: 2056-2070

10.1080/07391102.2020.1742791

Author(s): Patricia A. Vignaux, Eni Minerali, Daniel H. Foil, Ana C. Puhl, Sean Ekins

Published in ACS Omega by American Chemical Society (ACS) in 2020, page: 26551-26561

10.1021/acsomega.0c03302

Author(s): Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2020

10.1186/s13321-020-00469-w

Author(s): Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H. Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino

Published in Chemical Science by Royal Society of Chemistry (RSC) in 2020, page: 3316-3325

10.1039/c9sc05704h

Author(s): Yi Hsiao, Bo-Han Su, Yufeng J Tseng

Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2020

10.1093/bib/bbaa160

Author(s): Elizabeth Goya-Jorge, Rosa M. Giner, Maité Sylla-Iyarreta Veitía, Rafael Gozalbes, Stephen J. Barigye

Published in Chemosphere by Elsevier BV in 2020, page: 127068

10.1016/j.chemosphere.2020.127068

Author(s): Aurelio Antelo-Collado, Ramón Carrasco-Velar, Nicolás García-Pedrajas, Gonzalo Cerruela-García

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2020, page: 76-94

10.1021/acs.jcim.0c00908

Author(s): Nalini Schaduangrat, Samuel Lampa, Saw Simeon, Matthew Paul Gleeson, Ola Spjuth, Chanin Nantasenamat

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2020

10.1186/s13321-020-0408-x

Author(s): Kai Dührkop, Louis-Félix Nothias, Markus Fleischauer, Raphael Reher, Marcus Ludwig, Martin A. Hoffmann, Daniel Petras, William H. Gerwick, Juho Rousu, Pieter C. Dorrestein, Sebastian Böcker

Published in Nature Biotechnology by Springer Science and Business Media LLC in 2020, page: 462-471

10.1038/s41587-020-0740-8

Author(s): Liang-Chin Huang, Wayland Yeung, Ye Wang, Huimin Cheng, Aarya Venkat, Sheng Li, Ping Ma, Khaled Rasheed, Natarajan Kannan

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2020

10.1186/s12859-020-03842-6

Author(s): Guang Chen, Zhiqiang Shen, Akshay Iyer, Umar Farooq Ghumman, Shan Tang, Jinbo Bi, Wei Chen, Ying Li

Published in Polymers by MDPI AG in 2020, page: 163

10.3390/polym12010163

Author(s): Sebastian Mathias Keller, Maxim Samarin, Fabricio Arend Torres, Mario Wieser, Volker Roth

Published in International Journal of Computer Vision by Springer Science and Business Media LLC in 2020, page: 805-820

10.1007/s11263-020-01390-3

Author(s): Lan Huang, Huimin Luo, Suning Li, Fang-Xiang Wu, Jianxin Wang

Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2020

10.1093/bib/bbaa265

Author(s): Sungbo Hwang, Hyun Kil Shin, Seong Eun Shin, Myungwon Seo, Hyeon-Nae Jeon, Da-Eun Yim, Dong-Hyun Kim, Kyoung Tai No

Published in Drug Metabolism and Pharmacokinetics by Elsevier BV in 2020, page: 361-367

10.1016/j.dmpk.2020.05.007

Author(s): Maria Sorokina, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2020

10.1186/s13321-020-00424-9

Author(s): Shenglan Shang, Jiaqi Wu, Xiaoli Li, Xin Liu, Pan Li, Chunli Zheng, Yonghua Wang, Songqing Liu, Jiang Zheng, Hong Zhou

Published in British Journal of Pharmacology by Wiley in 2020, page: 4147-4165

10.1111/bph.15158

Author(s): Kimberley M. Zorn, Daniel H. Foil, Thomas R. Lane, Daniel P. Russo, Wendy Hillwalker, David J. Feifarek, Frank Jones, William D. Klaren, Ashley M. Brinkman, Sean Ekins

Published in Environmental Science & Technology by American Chemical Society (ACS) in 2020, page: 12202-12213

10.1021/acs.est.0c03982

Author(s): Dmitriy D. Matyushin, Anastasia Yu. Sholokhova, Aleksey K. Buryak

Published in Analytical Chemistry by American Chemical Society (ACS) in 2020, page: 11818-11825

10.1021/acs.analchem.0c02082

Author(s): Huimin Luo, Min Li, Mengyun Yang, Fang-Xiang Wu, Yaohang Li, Jianxin Wang

Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2020, page: 1604-1619

10.1093/bib/bbz176

Author(s): Jennifer Hemmerich, Ece Asilar, Gerhard F. Ecker

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2020

10.1186/s13321-020-00420-z

Author(s): Adrian Voicu, Narcis Duteanu, Mirela Voicu, Daliborca Vlad, Victor Dumitrascu

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2020

10.1186/s13321-019-0405-0

Author(s): Jonas Schaub, Achim Zielesny, Christoph Steinbeck, Maria Sorokina

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2020

10.1186/s13321-020-00467-y

Author(s): Jördis-Ann Schüler, Steffen Rechner, Matthias Müller-Hannemann

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2020

10.1186/s13321-020-00480-1

Author(s): Diego Baderna, Domenico Gadaleta, Eleonora Lostaglio, Gianluca Selvestrel, Giuseppa Raitano, Azadi Golbamaki, Anna Lombardo, Emilio Benfenati

Published in Journal of Hazardous Materials by Elsevier BV in 2020, page: 121638

10.1016/j.jhazmat.2019.121638

Author(s): César R. García‐Jacas, Yovani Marrero‐Ponce, Ricardo Vivas‐Reyes, José Suárez‐Lezcano, Felix Martinez‐Rios, Julio E. Terán, Longendri Aguilera‐Mendoza

Published in Journal of Computational Chemistry by Wiley in 2020, page: 1209-1227

10.1002/jcc.26167

Author(s): Paolo Bonini, Tobias Kind, Hiroshi Tsugawa, Dinesh Kumar Barupal, Oliver Fiehn

Published in Analytical Chemistry by American Chemical Society (ACS) in 2020, page: 7515-7522

10.1021/acs.analchem.9b05765

Author(s): Kimberley M. Zorn, Daniel H. Foil, Thomas R. Lane, Wendy Hillwalker, David J. Feifarek, Frank Jones, William D. Klaren, Ashley M. Brinkman, Sean Ekins

Published in Environmental Science & Technology by American Chemical Society (ACS) in 2020, page: 13690-13700

10.1021/acs.est.0c03984

Author(s): Eric Bach, Simon Rogers, John Williamson, Juho Rousu

Published in Bioinformatics by Oxford University Press (OUP) in 2020, page: 1724-1731

10.1093/bioinformatics/btaa998

Author(s): Vishwesh Venkatraman

Published in Molecular Informatics by Wiley in 2020

10.1002/minf.202000062

Author(s): Christina de Bruyn Kops, Martin Šícho, Angelica Mazzolari, Johannes Kirchmair

Published in Chemical Research in Toxicology by American Chemical Society (ACS) in 2020, page: 286-299

10.1021/acs.chemrestox.0c00224

Author(s): Renyi Zhou, Zhangli Lu, Huimin Luo, Ju Xiang, Min Zeng, Min Li

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2020

10.1186/s12859-020-03682-4

Author(s): Seyed Aghil Hooshmand, Sadegh Azimzadeh Jamalkandi, Seyed Mehdi Alavi, Ali Masoudi-Nejad

Published in Molecular Diversity by Springer Science and Business Media LLC in 2020, page: 827-838

10.1007/s11030-020-10065-7

Author(s): Aleksey L. Milyushkin, Dmitriy D. Matyushin, Aleksey K. Buryak

Published in Journal of Chromatography A by Elsevier BV in 2020, page: 460724

10.1016/j.chroma.2019.460724

Author(s): Shaozhen Ding, Yu Tian, Pengli Cai, Dachuan Zhang, Xingxiang Cheng, Dandan Sun, Le Yuan, Junni Chen, Weizhong Tu, Dong-Qing Wei, Qian-Nan Hu

Published in Nucleic Acids Research by Oxford University Press (OUP) in 2020, page: W477-W487

10.1093/nar/gkaa230

Author(s): Tuan Xu, Deborah K. Ngan, Lin Ye, Menghang Xia, Heidi Q. Xie, Bin Zhao, Anton Simeonov, Ruili Huang

Published in Chemical Research in Toxicology by American Chemical Society (ACS) in 2020, page: 731-741

10.1021/acs.chemrestox.9b00305

Author(s): Jan-Grimo Sobez, Markus Reiher

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2020, page: 3884-3900

10.1021/acs.jcim.0c00503

Author(s): Victorien Delannée, Marc C. Nicklaus

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2020

10.1186/s13321-020-00476-x

Author(s): Hongchao Ji, Hanzi Deng, Hongmei Lu, Zhimin Zhang

Published in Analytical Chemistry by American Chemical Society (ACS) in 2020, page: 8649-8653

10.1021/acs.analchem.0c01450

Author(s): Aurijit Sarkar

Published in European Journal of Pharmaceutical Sciences by Elsevier BV in 2020, page: 105166

10.1016/j.ejps.2019.105166

Author(s): Jose R. Mora, Yovani Marrero-Ponce, César R. García-Jacas, Amileth Suarez Causado

Published in Chemical Research in Toxicology by American Chemical Society (ACS) in 2020, page: 1855-1873

10.1021/acs.chemrestox.0c00030

Author(s): Myungwon Seo, Hyun Kil Shin, Yoochan Myung, Sungbo Hwang, Kyoung Tai No

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2020

10.1186/s13321-020-0410-3

Author(s): Sung Bo Hwang, Chang Joon Lee, Sehan Lee, Songling Ma, Young-Mook Kang, Kwang Hwi Cho, Su-Yeon Kim, Oh Young Kwon, Chang No Yoon, Young Kee Kang, Jeong Hyeok Yoon, Ky-Youb Nam, Seong-Gon Kim, Youngyong In, Han Ha Chai, William E. Acree, J. Andrew Grant, Ken D. Gibson, Mu Shik Jhon, Harold A. Scheraga, Kyoung Tai No

Published in The Journal of Physical Chemistry B by American Chemical Society (ACS) in 2020, page: 974-989

10.1021/acs.jpcb.9b10339

Author(s): Han-Jing Jiang, Yu-An Huang, Zhu-Hong You

Published in Scientific Reports by Springer Science and Business Media LLC in 2020

10.1038/s41598-020-61616-9

Author(s): Surendra Kumar, Cheongyun Jang, Lalita Subedi, Sun Yeou Kim, Mi-hyun Kim

Published in Scientific Reports by Springer Science and Business Media LLC in 2020

10.1038/s41598-020-78077-9

Author(s): Huan Jin, Joshua M. Mitchell, Hunter N. B. Moseley

Published in Metabolites by MDPI AG in 2020, page: 368

10.3390/metabo10090368

Author(s): Kimberley M. Zorn, Daniel H. Foil, Thomas R. Lane, Wendy Hillwalker, David J. Feifarek, Frank Jones, William D. Klaren, Ashley M. Brinkman, Sean Ekins

Published in Environmental Science & Technology by American Chemical Society (ACS) in 2020, page: 15546-15555

10.1021/acs.est.0c05771

Author(s): Christoph Steinbeck, Oliver Koepler, Felix Bach, Sonja Herres-Pawlis, Nicole Jung, Johannes Liermann, Steffen Neumann, Matthias Razum, Carsten Baldauf, Frank Biedermann, Thomas Bocklitz, Franziska Boehm, Frank Broda, Paul Czodrowski, Thomas Engel, Martin Hicks, Stefan Kast, Carsten Kettner, Wolfram Koch, Giacomo Lanza, Andreas Link, Ricardo Mata, Wolfgang Nagel, Andrea Porzel, Nils Schlörer, Tobias Schulze, Hans-Georg Weinig, Wolfgang Wenzel, Ludger Wessjohann, Stefan Wulle

Published in Research Ideas and Outcomes by Pensoft Publishers in 2020

10.3897/rio.6.e55852

Author(s): Eleni Koulouridi, Marilia Valli, Fidele Ntie-Kang, Vanderlan da Silva Bolzani

Published in Physical Sciences Reviews by Walter de Gruyter GmbH in 2019

10.1515/psr-2018-0105

Author(s): Andrew Dalke

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-019-0398-8

Author(s): Gonzalo Cerruela-García, José Pérez-Parra Toledano, Aída de Haro-García, Nicolás García-Pedrajas

Published in Journal of Computer-Aided Molecular Design by Springer Science and Business Media LLC in 2019, page: 305-325

10.1007/s10822-019-00273-1

Author(s): Sebastian Fritsch, Stefan Neumann, Jonas Schaub, Christoph Steinbeck, Achim Zielesny

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-019-0361-8

Author(s): Michele Montaruli, Domenico Alberga, Fulvio Ciriaco, Daniela Trisciuzzi, Anna Rita Tondo, Giuseppe Felice Mangiatordi, Orazio Nicolotti

Published in Molecules by MDPI AG in 2019, page: 2233

10.3390/molecules24122233

Author(s): Thomas Y. Sheffield, Richard S. Judson

Published in Environmental Science & Technology by American Chemical Society (ACS) in 2019, page: 12793-12802

10.1021/acs.est.9b03957

Author(s): Duc Anh Nguyen, Canh Hao Nguyen, Hiroshi Mamitsuka

Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2019, page: 164-177

10.1093/bib/bbz140

Author(s): Nikolay Kochev, Vesselina Paskaleva, Ognyan Pukalov, Nina Jeliazkova

Published in Molecular Informatics by Wiley in 2019

10.1002/minf.201800138

Author(s): Johannes Heidrich, Laura E. Sperl, Frank M. Boeckler

Published in Frontiers in Chemistry by Frontiers Media SA in 2019

10.3389/fchem.2019.00009

Author(s): Brandon J. Jaquis, Ailin Li, Nolan D. Monnier, Robert G. Sisk, William E. Acree, Andrew S. I. D. Lang

Published in Journal of Solution Chemistry by Springer Science and Business Media LLC in 2019, page: 564-573

10.1007/s10953-019-00867-1

Author(s): Jonathan Cardoso-Silva, Lazaros G. Papageorgiou, Sophia Tsoka

Published in Journal of Computer-Aided Molecular Design by Springer Science and Business Media LLC in 2019, page: 831-844

10.1007/s10822-019-00228-6

Author(s): Yi Zheng, Hui Peng, Shameek Ghosh, Chaowang Lan, Jinyan Li

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2019

10.1186/s12859-018-2563-x

Author(s): Dominique Sydow, Andrea Morger, Maximilian Driller, Andrea Volkamer

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-019-0351-x

Author(s): Mengyun Yang, Huimin Luo, Yaohang Li, Fang-Xiang Wu, Jianxin Wang

Published in PLOS Computational Biology by Public Library of Science (PLoS) in 2019, page: e1007541

10.1371/journal.pcbi.1007541

Author(s): Bo Sha, Emma L. Schymanski, Christoph Ruttkies, Ian T. Cousins, Zhanyun Wang

Published in Environmental Science: Processes & Impacts by Royal Society of Chemistry (RSC) in 2019, page: 1835-1851

10.1039/c9em00321e

Author(s): Chun-Wei Tung, Yi-Hui Lin, Shan-Shan Wang

Published in Archives of Toxicology by Springer Science and Business Media LLC in 2019, page: 931-940

10.1007/s00204-019-02420-x

Author(s): Rajarshi Guha

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-019-0333-z

Author(s): Domenico Gadaleta, Kristijan Vuković, Cosimo Toma, Giovanna J. Lavado, Agnes L. Karmaus, Kamel Mansouri, Nicole C. Kleinstreuer, Emilio Benfenati, Alessandra Roncaglioni

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-019-0383-2

Author(s): Anna O. Basile, Alexandre Yahi, Nicholas P. Tatonetti

Published in Trends in Pharmacological Sciences by Elsevier BV in 2019, page: 624-635

10.1016/j.tips.2019.07.005

Author(s): Dmitriy D. Matyushin, Anastasia Yu. Sholokhova, Aleksey K. Buryak

Published in Journal of Chromatography A by Elsevier BV in 2019, page: 460395

10.1016/j.chroma.2019.460395

Author(s): Thomas M. Kaiser, Pieter B. Burger

Published in Molecules by MDPI AG in 2019, page: 2115

10.3390/molecules24112115

Author(s): Tsuyoshi Esaki, Rikiya Ohashi, Reiko Watanabe, Yayoi Natsume-Kitatani, Hitoshi Kawashima, Chioko Nagao, Hiroshi Komura, Kenji Mizuguchi

Published in Journal of Pharmaceutical Sciences by Elsevier BV in 2019, page: 3630-3639

10.1016/j.xphs.2019.07.014

Author(s): F. Lunghini, G. Marcou, P. Azam, R. Patoux, M.H. Enrici, F. Bonachera, D. Horvath, A. Varnek

Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2019, page: 507-524

10.1080/1062936x.2019.1626278

Author(s): Jakub Juračka, Martin Šrejber, Michaela Melíková, Václav Bazgier, Karel Berka

Published in Database by Oxford University Press (OUP) in 2019

10.1093/database/baz078

Author(s): Yu-Chiao Chiu, Hung-I Harry Chen, Aparna Gorthi, Milad Mostavi, Siyuan Zheng, Yufei Huang, Yidong Chen

Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2019, page: 2066-2083

10.1093/bib/bbz144

Author(s): Tsuyoshi Esaki, Rikiya Ohashi, Reiko Watanabe, Yayoi Natsume-Kitatani, Hitoshi Kawashima, Chioko Nagao, Kenji Mizuguchi

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2019, page: 3251-3261

10.1021/acs.jcim.9b00180

Author(s): Matthew H. Todd

Published in ChemMedChem by Wiley in 2019, page: 1804-1809

10.1002/cmdc.201900565

Author(s): Ramil I. Nugmanov, Ravil N. Mukhametgaleev, Tagir Akhmetshin, Timur R. Gimadiev, Valentina A. Afonina, Timur I. Madzhidov, Alexandre Varnek

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2019, page: 2516-2521

10.1021/acs.jcim.9b00102

Author(s): Chu, He

Published in Molecules by MDPI AG in 2019, page: 1444

10.3390/molecules24071444

Author(s): Samina Kausar, Andre O. Falcao

Published in Molecules by MDPI AG in 2019, page: 1698

10.3390/molecules24091698

Author(s): Xinxing Yang, lbrahim Zamit, Yu Liu, Jieyue He

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2019

10.1186/s12859-019-2983-2

Author(s): Yuemin Bian, Yankang Jing, Lirong Wang, Shifan Ma, Jaden Jungho Jun, Xiang-Qun Xie

Published in Molecular Pharmaceutics by American Chemical Society (ACS) in 2019, page: 2605-2615

10.1021/acs.molpharmaceut.9b00182

Author(s): Francois Berenger, Kam Y. J. Zhang, Yoshihiro Yamanishi

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-019-0332-0

Author(s): Alex P. Lind, Peter C. Anderson

Published in PLOS ONE by Public Library of Science (PLoS) in 2019, page: e0219774

10.1371/journal.pone.0219774

Author(s): Dragos Paul Mihai, George Mihai Nitulescu, George Nicolae Daniel Ion, Cosmin Ionut Ciotu, Cornel Chirita, Simona Negres

Published in Pharmaceutics by MDPI AG in 2019, page: 446

10.3390/pharmaceutics11090446

Author(s): Christoph Ruttkies, Steffen Neumann, Stefan Posch

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2019

10.1186/s12859-019-2954-7

Author(s): Jeremy R. Ash, Melaine A. Kuenemann, Daniel Rotroff, Alison Motsinger-Reif, Denis Fourches

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-019-0366-3

Author(s): Yoan Martínez-López, Yovani Marrero-Ponce, Stephen J. Barigye, Enrique Teran, Oscar Martínez-Santiago, Cesar H. Zambrano, F. Javier Torres

Published in Molecular Diversity by Springer Science and Business Media LLC in 2019, page: 913-932

10.1007/s11030-019-10002-3

Author(s): Chao-Kun Yan, Wen-Xiu Wang, Ge Zhang, Jian-Lin Wang, Ashutosh Patel

Published in Journal of Computational Biology by Mary Ann Liebert Inc in 2019, page: 1230-1242

10.1089/cmb.2019.0063

Author(s): Ali Razzaq, Bushra Sadia, Ali Raza, Muhammad Khalid Hameed, Fozia Saleem

Published in Metabolites by MDPI AG in 2019, page: 303

10.3390/metabo9120303

Author(s): Eric J. N. Helfrich, Reiko Ueoka, Alon Dolev, Michael Rust, Roy A. Meoded, Agneya Bhushan, Gianmaria Califano, Rodrigo Costa, Muriel Gugger, Christoph Steinbeck, Pablo Moreno, Jörn Piel

Published in Nature Chemical Biology by Springer Science and Business Media LLC in 2019, page: 813-821

10.1038/s41589-019-0313-7

Author(s): Céline Brouard, Antoine Bassé, Florence d’Alché-Buc, Juho Rousu

Published in Metabolites by MDPI AG in 2019, page: 160

10.3390/metabo9080160

Author(s): Mengyun Yang, Huimin Luo, Yaohang Li, Jianxin Wang

Published in Bioinformatics by Oxford University Press (OUP) in 2019, page: i455-i463

10.1093/bioinformatics/btz331

Author(s): Christina de Bruyn Kops, Conrad Stork, Martin Šícho, Nikolay Kochev, Daniel Svozil, Nina Jeliazkova, Johannes Kirchmair

Published in Frontiers in Chemistry by Frontiers Media SA in 2019

10.3389/fchem.2019.00402

Author(s): Yi Zheng, Hui Peng, Xiaocai Zhang, Zhixun Zhao, Xiaoying Gao, Jinyan Li

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2019

10.1186/s12859-019-3238-y

Author(s): Gonzalo Cerruela García, Nicolás García-Pedrajas

Published in Journal of Molecular Graphics and Modelling by Elsevier BV in 2019, page: 235-242

10.1016/j.jmgm.2019.05.006

Author(s): Yannick Djoumbou-Feunang, Jarlei Fiamoncini, Alberto Gil-de-la-Fuente, Russell Greiner, Claudine Manach, David S. Wishart

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-018-0324-5

Author(s): Maria Sorokina, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-019-0378-z

Author(s): Haixiu Yang, Yanan Jiang, Yunpeng Zhang, Yanjun Xu, Chunlong Zhang, Junwei Han, Fei Su, Xiaoqi Liu, Kai Mi, Bing Liu, Desi Shang

Published in Aging by Impact Journals, LLC in 2019, page: 12428-12451

10.18632/aging.102581

Author(s): P.V. Pogodin, A.A. Lagunin, D.A. Filimonov, M.C. Nicklaus, V.V. Poroikov

Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2019, page: 759-773

10.1080/1062936x.2019.1665580

Author(s): F. Lunghini, G. Marcou, P. Azam, D. Horvath, R. Patoux, E. Van Miert, A. Varnek

Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2019, page: 879-897

10.1080/1062936x.2019.1672089

Author(s): Wenbo Sun, Yujie Zheng, Ke Yang, Qi Zhang, Akeel A. Shah, Zhou Wu, Yuyang Sun, Liang Feng, Dongyang Chen, Zeyun Xiao, Shirong Lu, Yong Li, Kuan Sun

Published in Science Advances by American Association for the Advancement of Science (AAAS) in 2019

10.1126/sciadv.aay4275

Author(s): Hideyuki Jippo, Tatsuru Matsuo, Ryota Kikuchi, Daisuke Fukuda, Azuma Matsuura, Mari Ohfuchi

Published in Molecular Informatics by Wiley in 2019

10.1002/minf.201800155

Author(s): Vasilios Duros, Jonathan Grizou, Abhishek Sharma, S. Hessam M. Mehr, Andrius Bubliauskas, Przemysław Frei, Haralampos N. Miras, Leroy Cronin

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2019, page: 2664-2671

10.1021/acs.jcim.9b00304

Author(s): Melanie Schneider, Jean-Luc Pons, William Bourguet, Gilles Labesse

Published in Bioinformatics by Oxford University Press (OUP) in 2019, page: 160-168

10.1093/bioinformatics/btz538

Author(s): Ernesto Contreras-Torres, Yovani Marrero-Ponce, Julio E. Terán, César R. García-Jacas, Carlos A. Brizuela, Juan Carlos Sánchez-Rodríguez

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2019, page: 1042-1059

10.1021/acs.jcim.9b00629

Author(s): Jan Stanstrup, Corey Broeckling, Rick Helmus, Nils Hoffmann, Ewy Mathé, Thomas Naake, Luca Nicolotti, Kristian Peters, Johannes Rainer, Reza Salek, Tobias Schulze, Emma Schymanski, Michael Stravs, Etienne Thévenot, Hendrik Treutler, Ralf Weber, Egon Willighagen, Michael Witting, Steffen Neumann

Published in Metabolites by MDPI AG in 2019, page: 200

10.3390/metabo9100200

Author(s): Jie Dong, Min-Feng Zhu, Yong-Huan Yun, Ai-Ping Lu, Ting-Jun Hou, Dong-Sheng Cao

Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2019, page: 474-484

10.1093/bib/bbz150

Author(s): Stefan Höck, Rainer Riedl

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2019

10.1186/s13321-019-0403-2

Author(s): Yu Wei, Wei Li, Tengfei Du, Zhangyong Hong, Jianping Lin

Published in International Journal of Molecular Sciences by MDPI AG in 2019, page: 3572

10.3390/ijms20143572

Author(s): Marco Foscato, Vishwesh Venkatraman, Vidar R. Jensen

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2019, page: 4077-4082

10.1021/acs.jcim.9b00516

Author(s): Christoph Ruttkies, Emma L. Schymanski, Nadine Strehmel, Juliane Hollender, Steffen Neumann, Antony J. Williams, Martin Krauss

Published in Analytical and Bioanalytical Chemistry by Springer Science and Business Media LLC in 2019, page: 4683-4700

10.1007/s00216-019-01885-0

Author(s): Martin Šícho, Conrad Stork, Angelica Mazzolari, Christina de Bruyn Kops, Alessandro Pedretti, Bernard Testa, Giulio Vistoli, Daniel Svozil, Johannes Kirchmair

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2019, page: 3400-3412

10.1021/acs.jcim.9b00376

Author(s): Huimin Luo, Jianxin Wang, Min Li, Junwei Luo, Peng Ni, Kaijie Zhao, Fang-Xiang Wu, Yi Pan

Published in IEEE/ACM Transactions on Computational Biology and Bioinformatics by Institute of Electrical and Electronics Engineers (IEEE) in 2019, page: 1890-1900

10.1109/tcbb.2018.2832078

Author(s): Kai Dührkop, Markus Fleischauer, Marcus Ludwig, Alexander A. Aksenov, Alexey V. Melnik, Marvin Meusel, Pieter C. Dorrestein, Juho Rousu, Sebastian Böcker

Published in Nature Methods by Springer Science and Business Media LLC in 2019, page: 299-302

10.1038/s41592-019-0344-8

Author(s): Pieter P. Plehiers, Guy B. Marin, Christian V. Stevens, Kevin M. Van Geem

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0269-8

Author(s): Matthew K. Matlock, Na Le Dang, S. Joshua Swamidass

Published in ACS Central Science by American Chemical Society (ACS) in 2018, page: 52-62

10.1021/acscentsci.7b00405

Author(s): Hiroshi Tsugawa

Published in Current Opinion in Biotechnology by Elsevier BV in 2018, page: 10-17

10.1016/j.copbio.2018.01.008

Author(s): Yoosup Chang, Hyejin Park, Hyun-Jin Yang, Seungju Lee, Kwee-Yum Lee, Tae Soon Kim, Jongsun Jung, Jae-Min Shin

Published in Scientific Reports by Springer Science and Business Media LLC in 2018

10.1038/s41598-018-27214-6

Author(s): Sabina Podlewska, Rafał Kafel

Published in International Journal of Molecular Sciences by MDPI AG in 2018, page: 1040

10.3390/ijms19041040

Author(s): Karina van den Broek, Mirco Daniel, Matthias Epple, Hubert Kuhn, Jonas Schaub, Achim Zielesny

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0294-7

Author(s): Chuleeporn Phanus-umporn, Watshara Shoombuatong, Veda Prachayasittikul, Nuttapat Anuwongcharoen, Chanin Nantasenamat

Published in RSC Advances by Royal Society of Chemistry (RSC) in 2018, page: 5920-5935

10.1039/c7ra12079f

Author(s): Robert M. Hanson, Sophia Musacchio, John W. Mayfield, Mikko J. Vainio, Andrey Yerin, Dmitry Redkin

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2018, page: 1755-1765

10.1021/acs.jcim.8b00324

Author(s): Jördis‐Ann Schüler, Steffen Neumann, Matthias Müller‐Hannemann, Wolfgang Brandt

Published in Journal of Mass Spectrometry by Wiley in 2018, page: 1104-1115

10.1002/jms.4278

Author(s): Nikolay Kochev, Svetlana Avramova, Nina Jeliazkova

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0295-6

Author(s): Chen Wang, Lukasz Kurgan

Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2018, page: 2066-2087

10.1093/bib/bby069

Author(s): Marwin H. S. Segler, Mike Preuss, Mark P. Waller

Published in Nature by Springer Science and Business Media LLC in 2018, page: 604-610

10.1038/nature25978

Author(s): Kyungrin Noh, Sunyong Yoo, Doheon Lee

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2018

10.1186/s12859-018-2196-0

Author(s): Maryna V. Kachaeva, Diana M. Hodyna, Ivan V. Semenyuta, Stepan G. Pilyo, Volodymyr M. Prokopenko, Vasyl V. Kovalishyn, Larysa O. Metelytsia, Volodymyr S. Brovarets

Published in Computational Biology and Chemistry by Elsevier BV in 2018, page: 294-303

10.1016/j.compbiolchem.2018.04.006

Author(s): Miroslav Kratochvíl, Jiří Vondrášek, Jakub Galgonek

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0282-y

Author(s): Jeremy R. Ash, Jacqueline M. Hughes-Oliver

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0309-4

Author(s): Matthew Habgood

Published in Journal of Computer-Aided Molecular Design by Springer Science and Business Media LLC in 2018, page: 841-852

10.1007/s10822-018-0132-z

Author(s): Robert J. Allaway, Salvatore La Rosa, Justin Guinney, Sara J. C. Gosline

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0297-4

Author(s): Jeffrey Plante, Stephane Werner

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0316-5

Author(s): Hakime Öztürk, Elif Ozkirimli, Arzucan Özgür

Published in Bioinformatics by Oxford University Press (OUP) in 2018, page: i295-i303

10.1093/bioinformatics/bty287

Author(s): Jonathan Cardoso‐Silva, George Papadatos, Lazaros G. Papageorgiou, Sophia Tsoka

Published in Molecular Informatics by Wiley in 2018

10.1002/minf.201800028

Author(s): Siyang Tian, Yannick Djoumbou-Feunang, Russell Greiner, David S. Wishart

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2018, page: 1282-1291

10.1021/acs.jcim.8b00035

Author(s): Doan Thanh Hieu, Duong Tien Anh, Pham‐The Hai, Le‐Thi‐Thu Huong, Eun Jae Park, Jeong Eun Choi, Jong Soon Kang, Phan Thi Phuong Dung, Sang‐Bae Han, Nguyen‐Hai Nam

Published in Chemistry & Biodiversity by Wiley in 2018

10.1002/cbdv.201800027

Author(s): Huimin Luo, Min Li, Shaokai Wang, Quan Liu, Yaohang Li, Jianxin Wang

Published in Bioinformatics by Oxford University Press (OUP) in 2018, page: 1904-1912

10.1093/bioinformatics/bty013

Author(s): Marcus Ludwig, Kai Dührkop, Sebastian Böcker

Published in Bioinformatics by Oxford University Press (OUP) in 2018, page: i333-i340

10.1093/bioinformatics/bty245

Author(s): Hirotomo Moriwaki, Yu-Shi Tian, Norihito Kawashita, Tatsuya Takagi

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0258-y

Author(s): G. Cerruela García, N. García-Pedrajas, I. Luque Ruiz, M. Á. Gómez-Nieto

Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2018, page: 187-212

10.1080/1062936x.2017.1423376

Author(s): Sabina Podlewska, Rafał Kafel, Enza Lacivita, Grzegorz Satała, Albert J. Kooistra, Márton Vass, Chris de Graaf, Marcello Leopoldo, Andrzej J. Bojarski, Stefan Mordalski

Published in European Journal of Medicinal Chemistry by Elsevier BV in 2018, page: 797-814

10.1016/j.ejmech.2018.04.010

Author(s): Hongbin Yang, Lixia Sun, Weihua Li, Guixia Liu, Yun Tang

Published in Frontiers in Chemistry by Frontiers Media SA in 2018

10.3389/fchem.2018.00030

Author(s): Zhiwei Zhou, Jia Tu, Zheng-Jiang Zhu

Published in Current Opinion in Chemical Biology by Elsevier BV in 2018, page: 34-41

10.1016/j.cbpa.2017.10.033

Author(s): Naravut Suvannang, Likit Preeyanon, Aijaz Ahmad Malik, Nalini Schaduangrat, Watshara Shoombuatong, Apilak Worachartcheewan, Tanawut Tantimongcolwat, Chanin Nantasenamat

Published in RSC Advances by Royal Society of Chemistry (RSC) in 2018, page: 11344-11356

10.1039/c7ra10979b

Author(s): Sergey Sosnin, Dmitry Karlov, Igor V. Tetko, Maxim V. Fedorov

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2018, page: 1062-1072

10.1021/acs.jcim.8b00685

Author(s): Zhuang Wang, Hongbin Yang, Zengrui Wu, Tianduanyi Wang, Weihua Li, Yun Tang, Guixia Liu

Published in ChemMedChem by Wiley in 2018, page: 2189-2201

10.1002/cmdc.201800533

Author(s): Noé Sturm, Jiangming Sun, Yves Vandriessche, Andreas Mayr, Günter Klambauer, Lars Carlsson, Ola Engkvist, Hongming Chen

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2018, page: 962-972

10.1021/acs.jcim.8b00550

Author(s): Steven Shave, Kris McGuire, Nhan T. Pham, Damian J. Mole, Scott P. Webster, Manfred Auer

Published in ACS Omega by American Chemical Society (ACS) in 2018, page: 2564-2568

10.1021/acsomega.7b02091

Author(s): Guohua Huang, Jincheng Li, Chenglin Zhao

Published in Molecules by MDPI AG in 2018, page: 954

10.3390/molecules23040954

Author(s): Ivan Laponogov, Noureddin Sadawi, Dieter Galea, Reza Mirnezami, Kirill A Veselkov

Published in Bioinformatics by Oxford University Press (OUP) in 2018, page: 2096-2102

10.1093/bioinformatics/bty080

Author(s): Lisa Maier, Mihaela Pruteanu, Michael Kuhn, Georg Zeller, Anja Telzerow, Exene Erin Anderson, Ana Rita Brochado, Keith Conrad Fernandez, Hitomi Dose, Hirotada Mori, Kiran Raosaheb Patil, Peer Bork, Athanasios Typas

Published in Nature by Springer Science and Business Media LLC in 2018, page: 623-628

10.1038/nature25979

Author(s): Radoslav Krivák, David Hoksza

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0285-8

Author(s): Rémi Bouteloup, Didier Mathieu

Published in Physical Chemistry Chemical Physics by Royal Society of Chemistry (RSC) in 2018, page: 22017-22026

10.1039/c8cp02701c

Author(s): Dipan Ghosh, Uwe Koch, Kamyar Hadian, Michael Sattler, Igor V. Tetko

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2018, page: 933-942

10.1021/acs.jcim.7b00574

Author(s): Eric Bach, Sandor Szedmak, Céline Brouard, Sebastian Böcker, Juho Rousu

Published in Bioinformatics by Oxford University Press (OUP) in 2018, page: i875-i883

10.1093/bioinformatics/bty590

Author(s): Domenico Alberga, Daniela Trisciuzzi, Michele Montaruli, Francesco Leonetti, Giuseppe Felice Mangiatordi, Orazio Nicolotti

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2018, page: 586-596

10.1021/acs.jcim.8b00698

Author(s): Tadi Venkata Sivakumar, Anirban Bhaduri, Rajasekhara Reddy Duvvuru Muni, Jin Hwan Park, Tae Yong Kim

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2018

10.1186/s12859-018-2248-5

Author(s): Chih-Hua Tseng, Chun-Wei Tung, Shin-I Peng, Yeh-Long Chen, Cherng-Chyi Tzeng, Chih-Mei Cheng

Published in Molecules by MDPI AG in 2018, page: 1036

10.3390/molecules23051036

Author(s): Miguel Quirós, Saulius Gražulis, Saulė Girdzijauskaitė, Andrius Merkys, Antanas Vaitkus

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0279-6

Author(s): Albert J. Kooistra, Márton Vass, Ross McGuire, Rob Leurs, Iwan J. P. de Esch, Gert Vriend, Stefan Verhoeven, Chris de Graaf

Published in ChemMedChem by Wiley in 2018, page: 614-626

10.1002/cmdc.201700754

Author(s): Chantel I. Nicolas, Kamel Mansouri, Katherine A. Phillips, Christopher M. Grulke, Ann M. Richard, Antony J. Williams, James Rabinowitz, Kristin K. Isaacs, Alice Yau, John F. Wambaugh

Published in Science of The Total Environment by Elsevier BV in 2018, page: 901-909

10.1016/j.scitotenv.2018.04.266

Author(s): Daniel P. Russo, Kimberley M. Zorn, Alex M. Clark, Hao Zhu, Sean Ekins

Published in Molecular Pharmaceutics by American Chemical Society (ACS) in 2018, page: 4361-4370

10.1021/acs.molpharmaceut.8b00546

Author(s): Antonio-Jesús Banegas-Luna, José P Cerón-Carrasco, Horacio Pérez-Sánchez

Published in Future Medicinal Chemistry by Future Science Ltd in 2018, page: 2641-2658

10.4155/fmc-2018-0076

Author(s): Ruth I.J. Amos, Paul R. Haddad, Roman Szucs, John W. Dolan, Christopher A. Pohl

Published in TrAC Trends in Analytical Chemistry by Elsevier BV in 2018, page: 352-359

10.1016/j.trac.2018.05.019

Author(s): Domenico Alberga, Daniela Trisciuzzi, Kamel Mansouri, Giuseppe Felice Mangiatordi, Orazio Nicolotti

Published in Toxicological Sciences by Oxford University Press (OUP) in 2018, page: 484-495

10.1093/toxsci/kfy255

Author(s): Johannes Heidrich, Thomas E. Exner, Frank M. Boeckler

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2018, page: 636-643

10.1021/acs.jcim.8b00622

Author(s): Clément Frainay, Sandrine Aros, Maxime Chazalviel, Thomas Garcia, Florence Vinson, Nicolas Weiss, Benoit Colsch, Frédéric Sedel, Dominique Thabut, Christophe Junot, Fabien Jourdan

Published in Bioinformatics by Oxford University Press (OUP) in 2018, page: 274-283

10.1093/bioinformatics/bty577

Author(s): Jie Dong, Zhi-Jiang Yao, Lin Zhang, Feijun Luo, Qinlu Lin, Ai-Ping Lu, Alex F. Chen, Dong-Sheng Cao

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0270-2

Author(s): Maris Lapins, Staffan Arvidsson, Samuel Lampa, Arvid Berg, Wesley Schaal, Jonathan Alvarsson, Ola Spjuth

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-018-0271-1

Author(s): Jaswanth Yella, Suryanarayana Yaddanapudi, Yunguan Wang, Anil Jegga

Published in Pharmaceuticals by MDPI AG in 2018, page: 57

10.3390/ph11020057

Author(s): Jane Panteleev, Hua Gao, Lei Jia

Published in Bioorganic & Medicinal Chemistry Letters by Elsevier BV in 2018, page: 2807-2815

10.1016/j.bmcl.2018.06.046

Author(s): Samina Kausar, Andre O. Falcao

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2018

10.1186/s13321-017-0256-5

Author(s): Jurica Levatić, Kristina Pavić, Ivana Perković, Lidija Uzelac, Katja Ester, Marijeta Kralj, Marcel Kaiser, Matthias Rottmann, Fran Supek, Branka Zorc

Published in European Journal of Medicinal Chemistry by Elsevier BV in 2018, page: 651-667

10.1016/j.ejmech.2018.01.062

Author(s): Anthi Mettou, Christos Papaneophytou, Georgia Melagraki, Anna Maranti, Fotini Liepouri, Polyxeni Alexiou, Athanasios Papakyriakou, Elias Couladouros, Elias Eliopoulos, Antreas Afantitis, George Kontopidis

Published in SLAS Discovery by Elsevier BV in 2018, page: 84-93

10.1177/2472555217712507

Author(s): Allan Sauvat, Guo Chen, Kevin Müller, Mingming Tong, Fanny Aprahamian, Sylvère Durand, Giulia Cerrato, Lucillia Bezu, Marion Leduc, Joakim Franz, Patrick Rockenfeller, Junichi Sadoshima, Frank Madeo, Oliver Kepp, Guido Kroemer

Published in EBioMedicine by Elsevier BV in 2018, page: 261-272

10.1016/j.ebiom.2018.03.028

Author(s): Gabriel Idakwo, Joseph Luttrell, Minjun Chen, Huixiao Hong, Zhaoxian Zhou, Ping Gong, Chaoyang Zhang

Published in Journal of Environmental Science and Health, Part C by Informa UK Limited in 2018, page: 169-191

10.1080/10590501.2018.1537118

Author(s): Marion Pupier, Jean‐Marc Nuzillard, Julien Wist, Nils E. Schlörer, Stefan Kuhn, Mate Erdelyi, Christoph Steinbeck, Antony J. Williams, Craig Butts, Tim D.W. Claridge, Bozhana Mikhova, Wolfgang Robien, Hesam Dashti, Hamid R. Eghbalnia, Christophe Farès, Christian Adam, Pavel Kessler, Fabrice Moriaud, Mikhail Elyashberg, Dimitris Argyropoulos, Manuel Pérez, Patrick Giraudeau, Roberto R. Gil, Paul Trevorrow, Damien Jeannerat

Published in Magnetic Resonance in Chemistry by Wiley in 2018, page: 703-715

10.1002/mrc.4737

Author(s): Ali Bakiri, Bertrand Plainchont, Vicente de Paulo Emerenciano, Romain Reynaud, Jane Hubert, Jean‐Hugues Renault, Jean‐Marc Nuzillard

Published in Molecular Informatics by Wiley in 2017

10.1002/minf.201700027

Author(s): Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller

Published in ACS Central Science by American Chemical Society (ACS) in 2017, page: 120-131

10.1021/acscentsci.7b00512

Author(s): Marwin H. S. Segler, Mark P. Waller

Published in Chemistry – A European Journal by Wiley in 2017, page: 5966-5971

10.1002/chem.201605499

Author(s): Sean Ekins, Joel S. Freundlich, Alex M. Clark, Manu Anantpadma, Robert A. Davey, Peter Madrid

Published in F1000Research by F1000 Research Ltd in 2017, page: 1091

10.12688/f1000research.7217.3

Author(s): Connor W. Coley, Regina Barzilay, William H. Green, Tommi S. Jaakkola, Klavs F. Jensen

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2017, page: 1757-1772

10.1021/acs.jcim.6b00601

Author(s): Marwin H. S. Segler, Mark P. Waller

Published in Chemistry – A European Journal by Wiley in 2017, page: 6118-6128

10.1002/chem.201604556

Author(s): Nelly I. Zhokhova, Igor I. Baskin

Published in Molecular Informatics by Wiley in 2017

10.1002/minf.201700054

Author(s): Xingang Fang, Sikha Bagui, Subhash Bagui

Published in Computational Biology and Chemistry by Elsevier BV in 2017, page: 110-119

10.1016/j.compbiolchem.2017.05.007

Author(s): Diogo A. R. S. Latino, Jörg Wicker, Martin Gütlein, Emanuel Schmid, Stefan Kramer, Kathrin Fenner

Published in Environmental Science: Processes & Impacts by Royal Society of Chemistry (RSC) in 2017, page: 449-464

10.1039/c6em00697c

Author(s): Hongbin Yang, Jie Li, Zengrui Wu, Weihua Li, Guixia Liu, Yun Tang

Published in Chemical Research in Toxicology by American Chemical Society (ACS) in 2017, page: 1355-1364

10.1021/acs.chemrestox.7b00083

Author(s): Hongbin Yang, Xiao Li, Yingchun Cai, Qin Wang, Weihua Li, Guixia Liu, Yun Tang

Published in MedChemComm by Royal Society of Chemistry (RSC) in 2017, page: 1225-1234

10.1039/c7md00074j

Author(s): Ibrahim Abdelaziz, Achille Fokoue, Oktie Hassanzadeh, Ping Zhang, Mohammad Sadoghi

Published in SSRN Electronic Journal by Elsevier BV in 2017

10.2139/ssrn.3199303

Author(s): Jamal Shamsara

Published in The Open Medicinal Chemistry Journal by Bentham Science Publishers Ltd. in 2017, page: 212-221

10.2174/1874104501711010212

Author(s): Jie Dong, Zhi-Jiang Yao, Min-Feng Zhu, Ning-Ning Wang, Ben Lu, Alex F. Chen, Ai-Ping Lu, Hongyu Miao, Wen-Bin Zeng, Dong-Sheng Cao

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0215-1

Author(s): Michael A. Skinnider, Chris A. Dejong, Brian C. Franczak, Paul D. McNicholas, Nathan A. Magarvey

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0234-y

Author(s): Jon Paul Janet, Terry Z. H. Gani, Adam H. Steeves, Efthymios I. Ioannidis, Heather J. Kulik

Published in Industrial & Engineering Chemistry Research by American Chemical Society (ACS) in 2017, page: 4898-4910

10.1021/acs.iecr.7b00808

Author(s): Nozomu Sakurai, Takafumi Narise, Joon-Soo Sim, Chang-Muk Lee, Chiaki Ikeda, Nayumi Akimoto, Shigehiko Kanaya

Published in Bioinformatics by Oxford University Press (OUP) in 2017, page: 698-700

10.1093/bioinformatics/btx649

Author(s): Hitesh Patel, Tobias Brinkjost, Oliver Koch

Published in Bioinformatics by Oxford University Press (OUP) in 2017, page: 2589-2590

10.1093/bioinformatics/btx197

Author(s): C. R. García-Jacas, K. Martinez-Mayorga, Y. Marrero-Ponce, J. L. Medina-Franco

Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2017, page: 41-58

10.1080/1062936x.2017.1278616

Author(s): Chih-Hua Tseng, Chun-Wei Tung, Chen-Hsin Wu, Cherng-Chyi Tzeng, Yen-Hsu Chen, Tsong-Long Hwang, Yeh-Long Chen

Published in Molecules by MDPI AG in 2017, page: 1001

10.3390/molecules22061001

Author(s): John W. Mayfield, Roger A. Sayle

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0196-0

Author(s): Chien-wei Fu, Thy-Hou Lin

Published in PLOS ONE by Public Library of Science (PLoS) in 2017, page: e0169910

10.1371/journal.pone.0169910

Author(s): Till Schäfer, Nils Kriege, Lina Humbeck, Karsten Klein, Oliver Koch, Petra Mutzel

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0213-3

Author(s): Samuel Boobier, Anne Osbourn, John B. O. Mitchell

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0250-y

Author(s): Thomas Luechtefeld

Published in ALTEX by ALTEX Edition in 2017, page: 459-478

10.14573/altex.1710141

Author(s): Flavia Maria Sutera, Libero Italo Giannola, Denise Murgia, Viviana De Caro

Published in Computational Biology and Chemistry by Elsevier BV in 2017, page: 63-69

10.1016/j.compbiolchem.2017.09.012

Author(s): Rafel Israels, Astrid Maaß, Jan Hamaekers

Published in Molecular Diversity by Springer Science and Business Media LLC in 2017, page: 769-778

10.1007/s11030-017-9775-2

Author(s): J. A. Castillo-Garit, G. M. Casañola-Martin, S. J. Barigye, H. Pham-The, F. Torrens, A. Torreblanca

Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2017, page: 735-747

10.1080/1062936x.2017.1376705

Author(s): Michael Withnall, Hongming Chen, Igor V. Tetko

Published in ChemMedChem by Wiley in 2017, page: 599-606

10.1002/cmdc.201700303

Author(s): Jalal Z. A. Laloo, Nassirah Laloo, Lydia Rhyman, Ponnadurai Ramasami

Published in Journal of Computer-Aided Molecular Design by Springer Science and Business Media LLC in 2017, page: 667-673

10.1007/s10822-017-0031-8

Author(s): Julianus Pfeuffer, Timo Sachsenberg, Oliver Alka, Mathias Walzer, Alexander Fillbrunn, Lars Nilse, Oliver Schilling, Knut Reinert, Oliver Kohlbacher

Published in Journal of Biotechnology by Elsevier BV in 2017, page: 142-148

10.1016/j.jbiotec.2017.05.016

Author(s): Peng Sun, Jiong Guo, Rainer Winnenburg, Jan Baumbach

Published in Drug Discovery Today by Elsevier BV in 2017, page: 615-619

10.1016/j.drudis.2016.10.008

Author(s): Emma L. Schymanski, Christoph Ruttkies, Martin Krauss, Céline Brouard, Tobias Kind, Kai Dührkop, Felicity Allen, Arpana Vaniya, Dries Verdegem, Sebastian Böcker, Juho Rousu, Huibin Shen, Hiroshi Tsugawa, Tanvir Sajed, Oliver Fiehn, Bart Ghesquière, Steffen Neumann

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0207-1

Author(s): Maykel Cruz-Monteagudo, Fernanda Borges, M.Natalia D. S. Cordeiro, Aliuska Morales Helguera, Eduardo Tejera, Cesar Paz-y-Mino, Aminael Sanchez-Rodriguez, Yunier Perera-Sardina, Yunierkis Perez-Castillo

Published in Current Neuropharmacology by Bentham Science Publishers Ltd. in 2017

10.2174/1570159x15666170116145316

Author(s): V. M. Bezhentsev, D. S. Druzhilovskii, S. M. Ivanov, D. A. Filimonov, G. N. Sastry, V. V. Poroikov

Published in Pharmaceutical Chemistry Journal by Springer Science and Business Media LLC in 2017, page: 91-99

10.1007/s11094-017-1563-x

Author(s): Ross McGuire, Stefan Verhoeven, Márton Vass, Gerrit Vriend, Iwan J. P. de Esch, Scott J. Lusher, Rob Leurs, Lars Ridder, Albert J. Kooistra, Tina Ritschel, Chris de Graaf

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2017, page: 115-121

10.1021/acs.jcim.6b00686

Author(s): Yu-Chen Lo, Silvia Senese, Bryan France, Ankur A. Gholkar, Robert Damoiseaux, Jorge Z. Torres

Published in Scientific Reports by Springer Science and Business Media LLC in 2017

10.1038/s41598-017-11508-2

Author(s): Steve O’Hagan, Douglas B. Kell

Published in Biotechnology Journal by Wiley in 2017

10.1002/biot.201700503

Author(s): Egon L. Willighagen, John W. Mayfield, Jonathan Alvarsson, Arvid Berg, Lars Carlsson, Nina Jeliazkova, Stefan Kuhn, Tomáš Pluskal, Miquel Rojas-Chertó, Ola Spjuth, Gilleain Torrance, Chris T. Evelo, Rajarshi Guha, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0220-4

Author(s): Wen Zhang, Yanlin Chen, Dingfang Li

Published in Molecules by MDPI AG in 2017, page: 2056

10.3390/molecules22122056

Author(s): Sungjin Kim, Adrián Jinich, Alán Aspuru-Guzik

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2017, page: 657-668

10.1021/acs.jcim.6b00332

Author(s): Pekka Kohonen, Juuso A. Parkkinen, Egon L. Willighagen, Rebecca Ceder, Krister Wennerberg, Samuel Kaski, Roland C. Grafström

Published in Nature Communications by Springer Science and Business Media LLC in 2017

10.1038/ncomms15932

Author(s): José R. Valdés-Martiní, Yovani Marrero-Ponce, César R. García-Jacas, Karina Martinez-Mayorga, Stephen J. Barigye, Yasser Silveira Vaz d‘Almeida, Hai Pham-The, Facundo Pérez-Giménez, Carlos A. Morell

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0211-5

Author(s): Rafał Kurczab, Andrzej J. Bojarski

Published in PLOS ONE by Public Library of Science (PLoS) in 2017, page: e0175410

10.1371/journal.pone.0175410

Author(s): Alexandru Korotcov, Valery Tkachenko, Daniel P. Russo, Sean Ekins

Published in Molecular Pharmaceutics by American Chemical Society (ACS) in 2017, page: 4462-4475

10.1021/acs.molpharmaceut.7b00578

Author(s): Kevin G. M. Kou, Svitlana Kulyk, Christopher J. Marth, Jack C. Lee, Nicolle A. Doering, Beryl X. Li, Gary M. Gallego, Terry P. Lebold, Richmond Sarpong

Published in Journal of the American Chemical Society by American Chemical Society (ACS) in 2017, page: 13882-13896

10.1021/jacs.7b07706

Author(s): Jiangming Sun, Nina Jeliazkova, Vladimir Chupakhin, Jose-Felipe Golib-Dzib, Ola Engkvist, Lars Carlsson, Jörg Wegner, Hugo Ceulemans, Ivan Georgiev, Vedrin Jeliazkov, Nikolay Kochev, Thomas J. Ashby, Hongming Chen

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0203-5

Author(s): Teruko Matsuo, Hiroshi Tsugawa, Hiromi Miyagawa, Eiichiro Fukusaki

Published in Analytical Chemistry by American Chemical Society (ACS) in 2017, page: 6766-6773

10.1021/acs.analchem.7b01010

Author(s): O. Martínez-Santiago, Y. Marrero-Ponce, R. Vivas-Reyes, O. M. Rivera-Borroto, E. Hurtado, M. A. Treto-Suarez, Y. Ramos, F. Vergara-Murillo, M. E. Orozco-Ugarriza, Y. Martínez-López

Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2017, page: 367-389

10.1080/1062936x.2017.1326403

Author(s): Dawid Warszycki, Marek Śmieja, Rafał Kafel

Published in Molecular Diversity by Springer Science and Business Media LLC in 2017, page: 407-412

10.1007/s11030-017-9729-8

Author(s): Laurence H. Hand, Kevan Richardson, Stephen T. Hadfield, Sarah Whalley, Paul Rawlinson, Ewan D. Booth

Published in Regulatory Toxicology and Pharmacology by Elsevier BV in 2017, page: 109-116

10.1016/j.yrtph.2016.11.019

Author(s): Lin Wang, Satyakam Dash, Chiam Yu Ng, Costas D. Maranas

Published in Synthetic and Systems Biotechnology by Elsevier BV in 2017, page: 243-252

10.1016/j.synbio.2017.11.002

Author(s): Vittorio Canale, Anna Partyka, Rafał Kurczab, Martyna Krawczyk, Tomasz Kos, Grzegorz Satała, Bartłomiej Kubica, Magdalena Jastrzębska-Więsek, Anna Wesołowska, Andrzej J. Bojarski, Piotr Popik, Paweł Zajdel

Published in Bioorganic & Medicinal Chemistry by Elsevier BV in 2017, page: 2789-2799

10.1016/j.bmc.2017.03.057

Author(s): Egon L. Willighagen, John W. Mayfield, Jonathan Alvarsson, Arvid Berg, Lars Carlsson, Nina Jeliazkova, Stefan Kuhn, Tomáš Pluskal, Miquel Rojas-Chertó, Ola Spjuth, Gilleain Torrance, Chris T. Evelo, Rajarshi Guha, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2017

10.1186/s13321-017-0231-1

Author(s): Martin Šícho, Christina de Bruyn Kops, Conrad Stork, Daniel Svozil, Johannes Kirchmair

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2017, page: 1832-1846

10.1021/acs.jcim.7b00250

Author(s): Jeff S Piotrowski, Sheena C Li, Raamesh Deshpande, Scott W Simpkins, Justin Nelson, Yoko Yashiroda, Jacqueline M Barber, Hamid Safizadeh, Erin Wilson, Hiroki Okada, Abraham A Gebre, Karen Kubo, Nikko P Torres, Marissa A LeBlanc, Kerry Andrusiak, Reika Okamoto, Mami Yoshimura, Eva DeRango-Adem, Jolanda van Leeuwen, Katsuhiko Shirahige, Anastasia Baryshnikova, Grant W Brown, Hiroyuki Hirano, Michael Costanzo, Brenda Andrews, Yoshikazu Ohya, Hiroyuki Osada, Minoru Yoshida, Chad L Myers, Charles Boone

Published in Nature Chemical Biology by Springer Science and Business Media LLC in 2017, page: 982-993

10.1038/nchembio.2436

Author(s): Oksana Sirenko, Fabian A. Grimm, Kristen R. Ryan, Yasuhiro Iwata, Weihsueh A. Chiu, Frederick Parham, Jessica A. Wignall, Blake Anson, Evan F. Cromwell, Mamta Behl, Ivan Rusyn, Raymond R. Tice

Published in Toxicology and Applied Pharmacology by Elsevier BV in 2017, page: 60-74

10.1016/j.taap.2017.02.020

Author(s): Vishal B Siramshetty, Oliver Andreas Eckert, Björn-Oliver Gohlke, Andrean Goede, Qiaofeng Chen, Prashanth Devarakonda, Saskia Preissner, Robert Preissner

Published in Nucleic Acids Research by Oxford University Press (OUP) in 2017, page: D1137-D1143

10.1093/nar/gkx1088

Author(s): Suzanne McAnanama-Brereton, Mark P. Waller

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2017, page: 61-67

10.1021/acs.jcim.7b00542

Author(s): Yuri Binev, Daniela Peixoto, Florbela Pereira, Ian Rodrigues, Sofia Cavaco, Ana M Lobo, João Aires-de-Sousa

Published in Bioinformatics by Oxford University Press (OUP) in 2017, page: 120-121

10.1093/bioinformatics/btx556

Author(s): Edmund Duesbury, John Holliday, Peter Willett

Published in ChemMedChem by Wiley in 2017, page: 588-598

10.1002/cmdc.201700482

Author(s): Alan C. Pilon, Marilia Valli, Alessandra C. Dametto, Meri Emili F. Pinto, Rafael T. Freire, Ian Castro-Gamboa, Adriano D. Andricopulo, Vanderlan S. Bolzani

Published in Scientific Reports by Springer Science and Business Media LLC in 2017

10.1038/s41598-017-07451-x

Author(s): Khader Shameer, Benjamin S Glicksberg, Rachel Hodos, Kipp W Johnson, Marcus A Badgeley, Ben Readhead, Max S Tomlinson, Timothy O’Connor, Riccardo Miotto, Brian A Kidd, Rong Chen, Avi Ma’ayan, Joel T Dudley

Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2017, page: 656-678

10.1093/bib/bbw136

Author(s): Lorenzo Turcano, Daniela Visaggio, Emanuela Frangipani, Antonino Missineo, Matteo Andreini, Sergio Altamura, Paolo Visca, Alberto Bresciani

Published in SLAS Discovery by Elsevier BV in 2017, page: 897-905

10.1177/2472555216689283

Author(s): Sankalp Jain, Melanie Grandits, Lars Richter, Gerhard F. Ecker

Published in Journal of Computer-Aided Molecular Design by Springer Science and Business Media LLC in 2017, page: 507-521

10.1007/s10822-017-0021-x

Author(s): Hao Li, Nuttapat Anuwongcharoen, Aijaz Malik, Virapong Prachayasittikul, Jarl Wikberg, Chanin Nantasenamat

Published in International Journal of Molecular Sciences by MDPI AG in 2016, page: 1023

10.3390/ijms17071023

Author(s): Vincent F. Scalfani, Antony J. Williams, Valery Tkachenko, Karen Karapetyan, Alexey Pshenichnov, Robert M. Hanson, Jahred M. Liddie, Jason E. Bara

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2016

10.1186/s13321-016-0181-z

Author(s): Igor V. Tetko, Daniel M. Lowe, Antony J. Williams

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2016

10.1186/s13321-016-0113-y

Author(s): Lochana Menikarachchi, Ritvik Dubey, Dennis Hill, Daniel Brush, David Grant

Published in Metabolites by MDPI AG in 2016, page: 17

10.3390/metabo6020017

Author(s): Igor V. Tetko, Uko Maran, Alexander Tropsha

Published in Molecular Informatics by Wiley in 2016, page: 1600082

10.1002/minf.201600082

Author(s): Rafał Kurczab, Vittorio Canale, Paweł Zajdel, Andrzej J. Bojarski

Published in PLOS ONE by Public Library of Science (PLoS) in 2016, page: e0156986

10.1371/journal.pone.0156986

Author(s): Thomas Luechtefeld

Published in ALTEX by ALTEX Edition in 2016

10.14573/altex.1510054

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Published in PLOS ONE by Public Library of Science (PLoS) in 2016, page: e0146666

10.1371/journal.pone.0146666

Author(s): Yu Du, Tieliu Shi

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2016

10.1186/s13321-016-0135-5

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Published in Molecular Informatics by Wiley in 2016, page: 1600133

10.1002/minf.201600133

Author(s): Tomasz Frączek

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2016, page: 2320-2335

10.1021/acs.jcim.6b00391

Author(s): Alberto Manganaro, Fabiola Pizzo, Anna Lombardo, Alberto Pogliaghi, Emilio Benfenati

Published in Chemosphere by Elsevier BV in 2016, page: 1624-1630

10.1016/j.chemosphere.2015.10.054

Author(s): Igor V. Tetko, Hristo P. Varbanov, Mathea S. Galanski, Mona Talmaciu, James A. Platts, Mauro Ravera, Elisabetta Gabano

Published in Journal of Inorganic Biochemistry by Elsevier BV in 2016, page: 1-13

10.1016/j.jinorgbio.2015.12.006

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Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2016, page: 2162-2179

10.1021/acs.jcim.6b00033

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Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2016, page: 67-85

10.1080/1062936x.2015.1133700

Author(s): Francis E. Sakai-Kawada, Christopher J. Yakym, Martin Helmkampf, Kehau Hagiwara, Courtney G. Ip, Brandi J. Antonio, Ellie Armstrong, Wesley J. Ulloa, Jonathan D. Awaya

Published in Genome Announcements by American Society for Microbiology in 2016

10.1128/genomea.01002-16

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10.1093/bib/bbv115

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Published in F1000Research by F1000 Research Ltd in 2016, page: 1091

10.12688/f1000research.7217.2

Author(s): Huimin Luo, Jianxin Wang, Min Li, Junwei Luo, Xiaoqing Peng, Fang-Xiang Wu, Yi Pan

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10.1093/bioinformatics/btw228

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Published in ALTEX by ALTEX Edition in 2016

10.14573/altex.1510055

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Published in Nature Chemical Biology by Springer Science and Business Media LLC in 2016, page: 233-239

10.1038/nchembio.2018

Author(s): César R. García-Jacas, Ernesto Contreras-Torres, Yovani Marrero-Ponce, Mario Pupo-Meriño, Stephen J. Barigye, Lisset Cabrera-Leyva

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2016

10.1186/s13321-016-0122-x

Author(s): Ava S.‐Y. Chen, Nicholas J. Westwood, Paul Brear, Graeme W. Rogers, Lazaros Mavridis, John B. O. Mitchell

Published in Molecular Informatics by Wiley in 2016, page: 125-135

10.1002/minf.201500108

Author(s): Saw Simeon, Nuttapat Anuwongcharoen, Watshara Shoombuatong, Aijaz Ahmad Malik, Virapong Prachayasittikul, Jarl E.S. Wikberg, Chanin Nantasenamat

Published in PeerJ by PeerJ in 2016, page: e2322

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Published in Atmospheric Chemistry and Physics by Copernicus GmbH in 2016, page: 4401-4422

10.5194/acp-16-4401-2016

Author(s): Marta Enciso, Nastaran Meftahi, Michael L. Walker, Brian J. Smith

Published in PLOS ONE by Public Library of Science (PLoS) in 2016, page: e0166298

10.1371/journal.pone.0166298

Author(s): Lunzhao Yi, Naiping Dong, Yonghuan Yun, Baichuan Deng, Dabing Ren, Shao Liu, Yizeng Liang

Published in Analytica Chimica Acta by Elsevier BV in 2016, page: 17-34

10.1016/j.aca.2016.02.001

Author(s): Efthymios I. Ioannidis, Terry Z. H. Gani, Heather J. Kulik

Published in Journal of Computational Chemistry by Wiley in 2016, page: 2106-2117

10.1002/jcc.24437

Author(s): Syed Asad Rahman, Gilliean Torrance, Lorenzo Baldacci, Sergio Martínez Cuesta, Franz Fenninger, Nimish Gopal, Saket Choudhary, John W. May, Gemma L. Holliday, Christoph Steinbeck, Janet M. Thornton

Published in Bioinformatics by Oxford University Press (OUP) in 2016, page: 2065-2066

10.1093/bioinformatics/btw096

Author(s): Chen Jiang, Xi Jin, Ying Dong, Ming Chen

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2016, page: 1132-1138

10.1021/acs.jcim.6b00167

Author(s): Dries Verdegem, Diether Lambrechts, Peter Carmeliet, Bart Ghesquière

Published in Metabolomics by Springer Science and Business Media LLC in 2016

10.1007/s11306-016-1036-3

Author(s): Laurence H. Hand, Samantha J. Marshall, Mansoor Saeed, Mark Earll, Stephen T. Hadfield, Kevan Richardson, Paul Rawlinson

Published in Environmental Toxicology and Chemistry by Wiley in 2016, page: 1401-1412

10.1002/etc.3318

Author(s): Somayeh Pirhadi, Jocelyn Sunseri, David Ryan Koes

Published in Journal of Molecular Graphics and Modelling by Elsevier BV in 2016, page: 127-143

10.1016/j.jmgm.2016.07.008

Author(s): Dhanya Sridhar, Shobeir Fakhraei, Lise Getoor

Published in Bioinformatics by Oxford University Press (OUP) in 2016, page: 3175-3182

10.1093/bioinformatics/btw342

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Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2016, page: 609-628

10.1080/1062936x.2016.1209241

Author(s): Chris A Dejong, Gregory M Chen, Haoxin Li, Chad W Johnston, Mclean R Edwards, Philip N Rees, Michael A Skinnider, Andrew L H Webster, Nathan A Magarvey

Published in Nature Chemical Biology by Springer Science and Business Media LLC in 2016, page: 1007-1014

10.1038/nchembio.2188

Author(s): Tadi Venkata Sivakumar, Varun Giri, Jin Hwan Park, Tae Yong Kim, Anirban Bhaduri

Published in Bioinformatics by Oxford University Press (OUP) in 2016, page: 3522-3524

10.1093/bioinformatics/btw491

Author(s): Martin B. Phillips, Jeremy A. Leonard, Christopher M. Grulke, Daniel T. Chang, Stephen W. Edwards, Raina Brooks, Michael-Rock Goldsmith, Hisham El-Masri, Yu-Mei Tan

Published in Environmental Health Perspectives by Environmental Health Perspectives in 2016, page: 53-60

10.1289/ehp.1409450

Author(s): Ruili Huang, Menghang Xia, Dac-Trung Nguyen, Tongan Zhao, Srilatha Sakamuru, Jinghua Zhao, Sampada A. Shahane, Anna Rossoshek, Anton Simeonov

Published in Frontiers in Environmental Science by Frontiers Media SA in 2016

10.3389/fenvs.2015.00085

Author(s): Katarina Nikolic, Lazaros Mavridis, Teodora Djikic, Jelica Vucicevic, Danica Agbaba, Kemal Yelekci, John B. O. Mitchell

Published in Frontiers in Neuroscience by Frontiers Media SA in 2016

10.3389/fnins.2016.00265

Author(s): Martin Gütlein, Stefan Kramer

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2016

10.1186/s13321-016-0173-z

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Published in Current Protocols in Bioinformatics by Wiley in 2016

10.1002/0471250953.bi1401s53

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2016

10.1186/s13321-016-0116-8

Author(s): Alessandra Pirovano, Stefan Brandmaier, Mark A.J. Huijbregts, Ad M.J. Ragas, Karin Veltman, A. Jan Hendriks

Published in Environmental Toxicology and Pharmacology by Elsevier BV in 2016, page: 190-197

10.1016/j.etap.2016.01.017

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Published in Computational Biology and Chemistry by Elsevier BV in 2016, page: 178-196

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Author(s): Lili Liu, Lei Chen, Yu-Hang Zhang, Lai Wei, Shiwen Cheng, Xiangyin Kong, Mingyue Zheng, Tao Huang, Yu-Dong Cai

Published in Journal of Biomolecular Structure and Dynamics by Informa UK Limited in 2016, page: 312-329

10.1080/07391102.2016.1138142

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Published in ALTEX by ALTEX Edition in 2016

10.14573/altex.1510053

Author(s): Thomas Luechtefeld

Published in ALTEX by ALTEX Edition in 2016

10.14573/altex.1510052

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Published in Journal of Computational Biology by Mary Ann Liebert Inc in 2016, page: 625-640

10.1089/cmb.2016.0056

Author(s): Michael A. Skinnider, Chad W. Johnston, Robyn E. Edgar, Chris A. Dejong, Nishanth J. Merwin, Philip N. Rees, Nathan A. Magarvey

Published in Proceedings of the National Academy of Sciences by Proceedings of the National Academy of Sciences in 2016

10.1073/pnas.1609014113

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Published in Journal of Molecular Modeling by Springer Science and Business Media LLC in 2016

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Published in Advanced Drug Delivery Reviews by Elsevier BV in 2016, page: 42-61

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Published in Frontiers in Environmental Science by Frontiers Media SA in 2016

10.3389/fenvs.2016.00002

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Published in Chemical Research in Toxicology by American Chemical Society (ACS) in 2016, page: 768-775

10.1021/acs.chemrestox.5b00481

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2016

10.1186/s13321-016-0115-9

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2016

10.1186/s13321-016-0146-2

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2016

10.1186/s13321-016-0151-5

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Published in Chemical Research in Toxicology by American Chemical Society (ACS) in 2016, page: 1225-1251

10.1021/acs.chemrestox.6b00135

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Published in Fungal Genetics and Biology by Elsevier BV in 2016, page: 18-28

10.1016/j.fgb.2016.01.012

Author(s): Mark Davies, Michał Nowotka, George Papadatos, Nathan Dedman, Anna Gaulton, Francis Atkinson, Louisa Bellis, John P. Overington

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10.1093/nar/gkv352

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2015

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2015

10.1186/s13321-015-0086-2

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Published in PLOS ONE by Public Library of Science (PLoS) in 2015, page: e0144018

10.1371/journal.pone.0144018

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10.1021/acs.jcim.5b00330

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Published in Molecular Informatics by Wiley in 2015, page: 698-701

10.1002/minf.201500040

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Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2015

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2015

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Published in Expert Opinion on Drug Discovery by Informa Healthcare in 2015, page: 137-148

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Published in Briefings in Bioinformatics by Oxford University Press (OUP) in 2015, page: 352-366

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Published in Bioorganic & Medicinal Chemistry Letters by Elsevier BV in 2015, page: 1827-1830

10.1016/j.bmcl.2015.03.049

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Published in Bioinformatics by Oxford University Press (OUP) in 2015, page: i161-i170

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Published in Methods by Elsevier BV in 2015, page: 58-63

10.1016/j.ymeth.2014.08.005

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Published in Natural Product Reports by Royal Society of Chemistry (RSC) in 2015, page: 779-810

10.1039/c4np00134f

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Published in Molecules by MDPI AG in 2015, page: 20107-20117

10.3390/molecules201119679

Author(s): Guohua Huang, Yin Lu, Changhong Lu, Mingyue Zheng, Yu-Dong Cai

Published in BioMed Research International by Hindawi Limited in 2015, page: 1-14

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10.1021/ci500580y

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Published in International Journal of Molecular Sciences by MDPI AG in 2015, page: 11659-11677

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Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2015, page: 222-230

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Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2015, page: 479-498

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Published in Journal of Applied Toxicology by Wiley in 2015, page: 1030-1039

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2015

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2015

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Published in Bioorganic & Medicinal Chemistry Letters by Elsevier BV in 2015, page: 100-105

10.1016/j.bmcl.2014.11.005

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2015

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Published in Pharmaceutical Research by Springer Science and Business Media LLC in 2015, page: 856-867

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Published in Drug Metabolism and Disposition by American Society for Pharmacology & Experimental Therapeutics (ASPET) in 2015, page: 1642-1645

10.1124/dmd.115.064956

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Published in Toxicological Sciences by Oxford University Press (OUP) in 2015, page: 55-67

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2015

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Author(s): Peng Li, Chao Huang, Yingxue Fu, Jinan Wang, Ziyin Wu, Jinlong Ru, Chunli Zheng, Zihu Guo, Xuetong Chen, Wei Zhou, Wenjuan Zhang, Yan Li, Jianxin Chen, Aiping Lu, Yonghua Wang

Published in Bioinformatics by Oxford University Press (OUP) in 2015, page: 2007-2016

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Published in Nature by Springer Science and Business Media LLC in 2015, page: 493-498

10.1038/nature16440

Author(s): Michael A. Buonaiuto, Andrew S. I. D. Lang

Published in Chemistry Central Journal by Springer Science and Business Media LLC in 2015

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Author(s): Christopher R. Reynolds, Stephen H. Muggleton, Michael J. E. Sternberg

Published in Molecular Informatics by Wiley in 2015, page: 615-625

10.1002/minf.201400162

Author(s): Kunwar P. Singh, Shikha Gupta, Nikita Basant

Published in Chemosphere by Elsevier BV in 2015, page: 680-689

10.1016/j.chemosphere.2014.10.025

Author(s): Chad W. Johnston, Michael A. Skinnider, Morgan A. Wyatt, Xiang Li, Michael R. M. Ranieri, Lian Yang, David L. Zechel, Bin Ma, Nathan A. Magarvey

Published in Nature Communications by Springer Science and Business Media LLC in 2015

10.1038/ncomms9421

Author(s): Ruben Van de Vijver, Nick M. Vandewiele, Aäron G. Vandeputte, Kevin M. Van Geem, Marie-Françoise Reyniers, William H. Green, Guy B. Marin

Published in Chemical Engineering Journal by Elsevier BV in 2015, page: 385-393

10.1016/j.cej.2014.10.067

Author(s): Nina Jeliazkova, Charalampos Chomenidis, Philip Doganis, Bengt Fadeel, Roland Grafström, Barry Hardy, Janna Hastings, Markus Hegi, Vedrin Jeliazkov, Nikolay Kochev, Pekka Kohonen, Cristian R Munteanu, Haralambos Sarimveis, Bart Smeets, Pantelis Sopasakis, Georgia Tsiliki, David Vorgrimmler, Egon Willighagen

Published in Beilstein Journal of Nanotechnology by Beilstein Institut in 2015, page: 1609-1634

10.3762/bjnano.6.165

Author(s): S. Gupta, N. Basant, K.P. Singh

Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2015, page: 95-124

10.1080/1062936x.2014.994562

Author(s): Rama Kaalia, Amit Kumar, Ashwin Srinivasan, Indira Ghosh

Published in Molecular Informatics by Wiley in 2015, page: 380-393

10.1002/minf.201400157

Author(s): Kai Dührkop, Huibin Shen, Marvin Meusel, Juho Rousu, Sebastian Böcker

Published in Proceedings of the National Academy of Sciences by Proceedings of the National Academy of Sciences in 2015, page: 12580-12585

10.1073/pnas.1509788112

Author(s): Jean-Claude Bradley, Michael H Abraham, William E Acree, Andrew SID Lang, Samantha N Beck, David A Bulger, Elizabeth A Clark, Lacey N Condron, Stephanie T Costa, Evan M Curtin, Sozit B Kurtu, Mark I Mangir, Matthew J McBride

Published in Chemistry Central Journal by Springer Science and Business Media LLC in 2015

10.1186/s13065-015-0080-9

Author(s): Marcin Ratajewski, Izabela Grzelak, Kamila Wiśniewska, Katarzyna Ryba, Michał Gorzkiewicz, Aurelia Walczak-Drzewiecka, Marcin Hoffmann, Jarosław Dastych

Published in Toxicology Letters by Elsevier BV in 2015, page: 193-202

10.1016/j.toxlet.2014.10.009

Author(s): Federica Eduati, Lara M Mangravite, Tao Wang, Hao Tang, J Christopher Bare, Ruili Huang, Thea Norman, Mike Kellen, Michael P Menden, Jichen Yang, Xiaowei Zhan, Rui Zhong, Guanghua Xiao, Menghang Xia, Nour Abdo, Oksana Kosyk, Stephen Friend, Allen Dearry, Anton Simeonov, Raymond R Tice, Ivan Rusyn, Fred A Wright, Gustavo Stolovitzky, Yang Xie, Julio Saez-Rodriguez

Published in Nature Biotechnology by Springer Science and Business Media LLC in 2015, page: 933-940

10.1038/nbt.3299

Author(s): Alessandra Pirovano, Stefan Brandmaier, Mark A.J. Huijbregts, Ad M.J. Ragas, Karin Veltman, A. Jan Hendriks

Published in Environmental Toxicology and Pharmacology by Elsevier BV in 2015, page: 247-258

10.1016/j.etap.2014.11.025

Author(s): Anna Bujak, Filip Stefaniak, Daria Zdzalik, Paulina Grygielewicz, Barbara Dymek, Marcin Zagozda, Pawel Gunerka, Monika Lamparska-Przybysz, Krzysztof Dubiel, Maciej Wieczorek, Karolina Dzwonek

Published in MedChemComm by Royal Society of Chemistry (RSC) in 2015, page: 1564-1572

10.1039/c5md00090d

Author(s): Oliver Horlacher, Frederic Nikitin, Davide Alocci, Julien Mariethoz, Markus Müller, Frederique Lisacek

Published in Journal of Proteomics by Elsevier BV in 2015, page: 63-70

10.1016/j.jprot.2015.06.013

Author(s): Shan-Han Huang, Chun-Wei Tung, Ferenc Fülöp, Jih-Heng Li

Published in Food and Chemical Toxicology by Elsevier BV in 2015, page: 71-77

10.1016/j.fct.2015.01.020

Author(s): George Nicola, Michael R. Berthold, Michael P. Hedrick, Michael K. Gilson

Published in Database by Oxford University Press (OUP) in 2015, page: bav087

10.1093/database/bav087

Author(s): Florbela Pereira, Diogo Latino, Susana Gaudêncio

Published in Molecules by MDPI AG in 2015, page: 4848-4873

10.3390/molecules20034848

Author(s): Shikha Gupta, Nikita Basant, Premanjali Rai, Kunwar P. Singh

Published in Environmental Science and Pollution Research by Springer Science and Business Media LLC in 2015, page: 17810-17827

10.1007/s11356-015-4965-x

Author(s): Michael A. Skinnider, Chris A. Dejong, Philip N. Rees, Chad W. Johnston, Haoxin Li, Andrew L. H. Webster, Morgan A. Wyatt, Nathan A. Magarvey

Published in Nucleic Acids Research by Oxford University Press (OUP) in 2015, page: gkv1012

10.1093/nar/gkv1012

Author(s): Steven Shave, Elizabeth A. Blackburn, Jillian Adie, Douglas R. Houston, Manfred Auer, Scott P. Webster, Paul Taylor, Malcolm D. Walkinshaw

Published in PLOS ONE by Public Library of Science (PLoS) in 2015, page: e0116570

10.1371/journal.pone.0116570

Author(s): Parisa Amani, Todd Sneyd, Sarah Preston, Neil D Young, Lyndel Mason, Ulla-Maja Bailey, Jonathan Baell, David Camp, Robin B Gasser, Alain-Dominique Gorse, Paul Taylor, Andreas Hofmann

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2015

10.1186/s13321-015-0079-1

Author(s): Jonathan D Tyzack, Hamse Y Mussa, Mark J Williamson, Johannes Kirchmair, Robert C Glen

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2014

10.1186/1758-2946-6-29

Author(s): Kalai Vanii Jayaseelan, Christoph Steinbeck

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2014

10.1186/1471-2105-15-234

Author(s): Villu Ruusmann, Sulev Sild, Uko Maran

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2014

10.1186/1758-2946-6-25

Author(s): Christian Partl, Alexander Lex, Marc Streit, Hendrik Strobelt, Anne-Mai Wassermann, Hanspeter Pfister, Dieter Schmalstieg

Published in IEEE Transactions on Visualization and Computer Graphics by Institute of Electrical and Electronics Engineers (IEEE) in 2014, page: 1883-1892

10.1109/tvcg.2014.2346752

Author(s): C.-W. Tung, Y.-C. Lin, H.-S. Chang, C.-C. Wang, I.-S. Chen, J.-L. Jheng, J.-H. Li

Published in Database by Oxford University Press (OUP) in 2014, page: bau055-bau055

10.1093/database/bau055

Author(s): Martin Gütlein, Andreas Karwath, Stefan Kramer

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2014

10.1186/s13321-014-0041-7

Author(s): Despoina Magka, Markus Krötzsch, Ian Horrocks

Published in Journal of Biomedical Semantics by Springer Science and Business Media LLC in 2014, page: 17

10.1186/2041-1480-5-17

Author(s): César R. García-Jacas, Yovani Marrero-Ponce, Liesner Acevedo-Martínez, Stephen J. Barigye, José R. Valdés-Martiní, Ernesto Contreras-Torres

Published in Journal of Computational Chemistry by Wiley in 2014, page: 1395-1409

10.1002/jcc.23640

Author(s): Jonathan Alvarsson, Martin Eklund, Claes Andersson, Lars Carlsson, Ola Spjuth, Jarl E. S. Wikberg

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 3211-3217

10.1021/ci500344v

Author(s): Kunwar P. Singh, Shikha Gupta

Published in Toxicology and Applied Pharmacology by Elsevier BV in 2014, page: 198-212

10.1016/j.taap.2014.01.006

Author(s): Viktória Lázár, István Nagy, Réka Spohn, Bálint Csörgő, Ádám Györkei, Ákos Nyerges, Balázs Horváth, Andrea Vörös, Róbert Busa-Fekete, Mónika Hrtyan, Balázs Bogos, Orsolya Méhi, Gergely Fekete, Balázs Szappanos, Balázs Kégl, Balázs Papp, Csaba Pál

Published in Nature Communications by Springer Science and Business Media LLC in 2014

10.1038/ncomms5352

Author(s): Bernard A. Fang, Žaklina Kovačević, Kyung Chan Park, Danuta S. Kalinowski, Patric J. Jansson, Darius J.R. Lane, Sumit Sahni, Des R. Richardson

Published in Biochimica et Biophysica Acta (BBA) - Reviews on Cancer by Elsevier BV in 2014, page: 1-19

10.1016/j.bbcan.2013.11.002

Author(s): Milan Esner, Felix Meyenhofer, Michael Kuhn, Melissa Thomas, Yannis Kalaidzidis, Marc Bickle

Published in SLAS Discovery by Elsevier BV in 2014, page: 1070-1078

10.1177/1087057114524278

Author(s): Evangelia Tzanetou, Sandra Liekens, Konstantinos M. Kasiotis, Georgia Melagraki, Antreas Afantitis, Nikolas Fokialakis, Serkos A. Haroutounian

Published in European Journal of Medicinal Chemistry by Elsevier BV in 2014, page: 139-149

10.1016/j.ejmech.2014.05.011

Author(s): Jacques Ehret, Martina Vijver, Willie Peijnenburg

Published in Alternatives to Laboratory Animals by SAGE Publications in 2014, page: 43-50

10.1177/026119291404200107

Author(s): Jonathan Alvarsson, Martin Eklund, Ola Engkvist, Ola Spjuth, Lars Carlsson, Jarl E. S. Wikberg, Tobias Noeske

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 2647-2653

10.1021/ci500361u

Author(s): Florbela Pereira, Diogo Latino, Susana Gaudêncio

Published in Marine Drugs by MDPI AG in 2014, page: 757-778

10.3390/md12020757

Author(s): Matteo Floris, Alberto Manganaro, Orazio Nicolotti, Ricardo Medda, Giuseppe Felice Mangiatordi, Emilio Benfenati

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2014

10.1186/s13321-014-0039-1

Author(s): Wenhui Wang, Sen Yang, Xiang Zhang, Jing Li

Published in Bioinformatics by Oxford University Press (OUP) in 2014, page: 2923-2930

10.1093/bioinformatics/btu403

Author(s): Katharina Nöh, Peter Droste, Wolfgang Wiechert

Published in Bioinformatics by Oxford University Press (OUP) in 2014, page: 346-354

10.1093/bioinformatics/btu585

Author(s): James L. McDonagh, Neetika Nath, Luna De Ferrari, Tanja van Mourik, John B. O. Mitchell

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 844-856

10.1021/ci4005805

Author(s): Alex M Clark, Malabika Sarker, Sean Ekins

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2014

10.1186/s13321-014-0038-2

Author(s): Samuel J Webb, Thierry Hanser, Brendan Howlin, Paul Krause, Jonathan D Vessey

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2014

10.1186/1758-2946-6-8

Author(s): Sean Ekins

Published in Journal of Pharmacological and Toxicological Methods by Elsevier BV in 2014, page: 115-140

10.1016/j.vascn.2013.12.003

Author(s): Shobeir Fakhraei, Bert Huang, Louiqa Raschid, Lise Getoor

Published in IEEE/ACM Transactions on Computational Biology and Bioinformatics by Institute of Electrical and Electronics Engineers (IEEE) in 2014, page: 775-787

10.1109/tcbb.2014.2325031

Author(s): Rafał Kurczab, Sabina Smusz, Andrzej J Bojarski

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2014

10.1186/1758-2946-6-32

Author(s): Masaaki Kotera, Yasuo Tabei, Yoshihiro Yamanishi, Ai Muto, Yuki Moriya, Toshiaki Tokimatsu, Susumu Goto

Published in Bioinformatics by Oxford University Press (OUP) in 2014, page: i165-i174

10.1093/bioinformatics/btu265

Author(s): Kunwar P. Singh, Shikha Gupta

Published in RSC Adv. by Royal Society of Chemistry (RSC) in 2014, page: 13215-13230

10.1039/c4ra01274g

Author(s): Ernst Ahlberg, Lars Carlsson, Scott Boyer

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 2945-2952

10.1021/ci500314a

Author(s): Lunzhao Yi, Naiping Dong, Yonghuan Yun, Baichuan Deng, Shao Liu, Yi Zhang, Yizeng Liang

Published in Biotechnology Advances by Elsevier BV in 2014

10.1016/j.biotechadv.2014.11.008

Author(s): Andreas Truszkowski, Mirco Daniel, Hubert Kuhn, Stefan Neumann, Christoph Steinbeck, Achim Zielesny, Matthias Epple

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2014

10.1186/s13321-014-0045-3

Author(s): Ryusuke Sawada, Masaaki Kotera, Yoshihiro Yamanishi

Published in Molecular Informatics by Wiley in 2014, page: 719-731

10.1002/minf.201400066

Author(s): Kunwar P. Singh, Shikha Gupta, Anuj Kumar, Dinesh Mohan

Published in Chemical Research in Toxicology by American Chemical Society (ACS) in 2014, page: 741-753

10.1021/tx400371w

Author(s): Emma L. Schymanski, Michael Gerlich, Christoph Ruttkies, Steffen Neumann

Published in Mass Spectrometry by The Mass Spectrometry Society of Japan in 2014, page: S0036-S0036

10.5702/massspectrometry.s0036

Author(s): Rodolpho Braga, Vinicius Alves, Meryck Silva, Eugene Muratov, Denis Fourches, Alexander Tropsha, Carolina Andrade

Published in Current Topics in Medicinal Chemistry by Bentham Science Publishers Ltd. in 2014, page: 1399-1415

10.2174/1568026614666140506124442

Author(s): Mats Eriksson, Hongming Chen, Lars Carlsson, J. Willem M. Nissink, John G. Cumming, Ingemar Nilsson

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 1117-1128

10.1021/ci500075q

Author(s): Natalia Sizochenko, Bakhtiyor Rasulev, Agnieszka Gajewicz, Victor Kuz'min, Tomasz Puzyn, Jerzy Leszczynski

Published in Nanoscale by Royal Society of Chemistry (RSC) in 2014, page: 13986-13993

10.1039/c4nr03487b

Author(s): Kazimieras Anusevicius, Vytautas Mickevicius, Maryna Stasevych, Victor Zvarych, Olena Komarovska-Porokhnyavets, Volodymyr Novikov, Olga Tarasova, Tatyana Gloriozova, Vladimir Poroikov

Published in Research on Chemical Intermediates by Springer Science and Business Media LLC in 2014, page: 7517-7540

10.1007/s11164-014-1841-0

Author(s): Marek Śmieja, Dawid Warszycki, Jacek Tabor, Andrzej J. Bojarski

Published in PLoS ONE by Public Library of Science (PLoS) in 2014, page: e102069

10.1371/journal.pone.0102069

Author(s): Nick M. Vandewiele, Ruben Van de Vijver, Kevin M. Van Geem, Marie-Françoise Reyniers, Guy B. Marin

Published in Journal of Computational Chemistry by Wiley in 2014, page: 181-192

10.1002/jcc.23788

Author(s): Steve O′Hagan, Neil Swainston, Julia Handl, Douglas B. Kell

Published in Metabolomics by Springer Science and Business Media LLC in 2014, page: 323-339

10.1007/s11306-014-0733-z

Author(s): Mingshu Cao, Karl Fraser, Jan Huege, Tom Featonby, Susanne Rasmussen, Chris Jones

Published in Metabolomics by Springer Science and Business Media LLC in 2014, page: 696-706

10.1007/s11306-014-0727-x

Author(s): Chandrasekhar Venkata, Mark J. Forster, Peter W. A. Howe, Christoph Steinbeck

Published in PLoS ONE by Public Library of Science (PLoS) in 2014, page: e111576

10.1371/journal.pone.0111576

Author(s): Haibin Liu, Lirong Wang, Mingliang Lv, Rongrong Pei, Peibo Li, Zhong Pei, Yonggang Wang, Weiwei Su, Xiang-Qun Xie

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 1050-1060

10.1021/ci500004h

Author(s): Syed Asad Rahman, Sergio Martinez Cuesta, Nicholas Furnham, Gemma L Holliday, Janet M Thornton

Published in Nature Methods by Springer Science and Business Media LLC in 2014, page: 171-174

10.1038/nmeth.2803

Author(s): Kunwar P. Singh, Shikha Gupta, Nikita Basant, Dinesh Mohan

Published in Chemical Research in Toxicology by American Chemical Society (ACS) in 2014, page: 1504-1515

10.1021/tx500100m

Author(s): Jens Krüger, Richard Grunzke, Sandra Gesing, Sebastian Breuers, André Brinkmann, Luis de la Garza, Oliver Kohlbacher, Martin Kruse, Wolfgang E. Nagel, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Charlotta Schärfe, Thomas Steinke, Tobias Schlemmer, Klaus Dieter Warzecha, Andreas Zink, Sonja Herres-Pawlis

Published in Journal of Chemical Theory and Computation by American Chemical Society (ACS) in 2014, page: 2232-2245

10.1021/ct500159h

Author(s): Igor V. Tetko, Yurii Sushko, Sergii Novotarskyi, Luc Patiny, Ivan Kondratov, Alexander E. Petrenko, Larisa Charochkina, Abdullah M. Asiri

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 3320-3329

10.1021/ci5005288

Author(s): Marco Foscato, Giovanni Occhipinti, Vishwesh Venkatraman, Bjørn K. Alsberg, Vidar R. Jensen

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 767-780

10.1021/ci4007497

Author(s): Elena Lo Piparo, Andreas Maunz, Christoph Helma, David Vorgrimmler, Benoît Schilter

Published in Regulatory Toxicology and Pharmacology by Elsevier BV in 2014, page: 370-378

10.1016/j.yrtph.2014.07.010

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Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 3446-3452

10.1021/ci500532j

Author(s): Fangyong Yan, Michael Lartey, Kuldeep Jariwala, Sage Bowser, Krishnan Damodaran, Erik Albenze, David R. Luebke, Hunaid B. Nulwala, Berend Smit, Maciej Haranczyk

Published in The Journal of Physical Chemistry B by American Chemical Society (ACS) in 2014, page: 13609-13620

10.1021/jp506972w

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Published in ChemBioChem by Wiley in 2014, page: 223-227

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2014

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Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2014, page: 2360-2370

10.1021/ci5002668

Author(s): Xujun Liang, Huiying Li, Shao Li

Published in Mol. BioSyst. by Royal Society of Chemistry (RSC) in 2014, page: 1014-1022

10.1039/c3mb70507b

Author(s): Alexey A. Lagunin, Rajesh K. Goel, Dinesh Y. Gawande, Priynka Pahwa, Tatyana A. Gloriozova, Alexander V. Dmitriev, Sergey M. Ivanov, Anastassia V. Rudik, Varvara I. Konova, Pavel V. Pogodin, Dmitry S. Druzhilovsky, Vladimir V. Poroikov

Published in Nat. Prod. Rep. by Royal Society of Chemistry (RSC) in 2014, page: 1585-1611

10.1039/c4np00068d

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Published in Bioinformatics by Oxford University Press (OUP) in 2013, page: 2213-2215

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Published in Metabolites by MDPI AG in 2013, page: 412-439

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Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2013

10.1186/1471-2105-14-257

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Published in Bioinformatics by Oxford University Press (OUP) in 2013, page: 2051-2052

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Published in Molecular Informatics by Wiley in 2013, page: 964-975

10.1002/minf.201300087

Author(s): Michael Kuhn, Mumna Al Banchaabouchi, Monica Campillos, Lars Juhl Jensen, Cornelius Gross, Anne‐Claude Gavin, Peer Bork

Published in Molecular Systems Biology by EMBO in 2013

10.1038/msb.2013.10

Author(s): Dong-Sheng Cao, Qing-Song Xu, Qian-Nan Hu, Yi-Zeng Liang

Published in Bioinformatics by Oxford University Press (OUP) in 2013, page: 1092-1094

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Published in Journal of Medicinal Chemistry by American Chemical Society (ACS) in 2013, page: 5203-5207

10.1021/jm400223y

Author(s): Andreas Dander, Laurin AJ Mueller, Ralf Gallasch, Stephan Pabinger, Frank Emmert-Streib, Armin Graber, Matthias Dehmer

Published in Source Code for Biology and Medicine by Springer Science and Business Media LLC in 2013

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Published in Molecular Informatics by Wiley in 2013, page: 81-86

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10.1093/bioinformatics/btt244

Author(s): John G. Cumming, Andrew M. Davis, Sorel Muresan, Markus Haeberlein, Hongming Chen

Published in Nature Reviews Drug Discovery by Springer Science and Business Media LLC in 2013, page: 948-962

10.1038/nrd4128

Author(s): Murat Iskar, Georg Zeller, Peter Blattmann, Monica Campillos, Michael Kuhn, Katarzyna H Kaminska, Heiko Runz, Anne‐Claude Gavin, Rainer Pepperkok, Vera van Noort, Peer Bork

Published in Molecular Systems Biology by EMBO in 2013

10.1038/msb.2013.20

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2013

10.1186/1758-2946-5-16

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Published in Chemometrics and Intelligent Laboratory Systems by Elsevier BV in 2013, page: 89-100

10.1016/j.chemolab.2013.08.003

Author(s): Rui P. S. Fartaria, Florbela Pereira, Vasco D. B. Bonifácio, Paulina Mata, João Aires-de-Sousa, Ana M. Lobo

Published in European Journal of Organic Chemistry by Wiley in 2013, page: 1415-1419

10.1002/ejoc.201201458

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Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2013, page: 1263-1271

10.1021/ci400165a

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Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2013, page: 175-199

10.1080/1062936x.2012.762426

Author(s): Jiří Jirát, Petr Čech, Jiří Znamenáček, Miroslav Šimek, Ctibor Škuta, Tomáš Vaněk, Eva Dibuszová, Miloslav Nič, Daniel Svozil

Published in Journal of Chemical Education by American Chemical Society (ACS) in 2013, page: 315-319

10.1021/ed3001446

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Published in Journal of Computational Chemistry by Wiley in 2013, page: 214-226

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Published in Journal of Computational Chemistry by Wiley in 2013, page: 2485-2492

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Published in Metabolites by MDPI AG in 2013, page: 623-636

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Author(s): NAZANIN G. BAKHTYARI, GIUSEPPA RAITANO, EMILIO BENFENATI, TODD MARTIN, DOUGLAS YOUNG

Published in Journal of Environmental Science and Health, Part C by Informa UK Limited in 2013, page: 45-66

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Published in Metabolomics by Springer Science and Business Media LLC in 2013, page: 904-918

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Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2013

10.1186/1758-2946-5-28

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Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2013, page: 3086-3096

10.1021/ci400127q

Author(s): Yu-Fen Huang, Hsiang-Yuan Yeh, Von-Wun Soo

Published in BMC Medical Genomics by Springer Science and Business Media LLC in 2013

10.1186/1755-8794-6-s3-s4

Author(s): Thomas G. Kristensen, Jesper Nielsen, Christian N.S. Pedersen

Published in Computational and Structural Biotechnology Journal by Elsevier BV in 2013, page: e201302009

10.5936/csbj.201302009

Author(s): Neil Swainston, Pedro Mendes, Douglas B. Kell

Published in Metabolomics by Springer Science and Business Media LLC in 2013, page: 757-764

10.1007/s11306-013-0564-3

Author(s): Andrew L. Hook, David J. Scurr, Jonathan C. Burley, Robert Langer, Daniel G. Anderson, Martyn C. Davies, Morgan R. Alexander

Published in J. Mater. Chem. B by Royal Society of Chemistry (RSC) in 2013, page: 1035-1043

10.1039/c2tb00379a

Author(s): Andrew D. White, Andrew J. Keefe, Ann K. Nowinski, Qing Shao, Kyle Caldwell, Shaoyi Jiang

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2013, page: 493-499

10.1021/ci300484q

Author(s): Matt K. Matlock, Jed M. Zaretzki, S. Joshua Swamidass

Published in Bioinformatics by Oxford University Press (OUP) in 2013, page: 2655-2656

10.1093/bioinformatics/btt448

Author(s): Igor V. Tetko, Sergii Novotarskyi, Iurii Sushko, Vladimir Ivanov, Alexander E. Petrenko, Reiner Dieden, Florence Lebon, Benoit Mathieu

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2013, page: 1990-2000

10.1021/ci400213d

Author(s): Colin L. Bird, Jeremy G. Frey

Published in Chemical Society Reviews by Royal Society of Chemistry (RSC) in 2013, page: 6754

10.1039/c3cs60050e

Author(s): Patrik Rydberg, Michal Rostkowski, David E. Gloriam, Lars Olsen

Published in Molecular Pharmaceutics by American Chemical Society (ACS) in 2013, page: 1216-1223

10.1021/mp3005116

Author(s): Nikolay T. Kochev, Vesselina H. Paskaleva, Nina Jeliazkova

Published in Molecular Informatics by Wiley in 2013, page: 481-504

10.1002/minf.201200133

Author(s): Abhik Seal, Perumal Yogeeswari, Dharmaranjan Sriram, OSDD Consortium, David J Wild

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2013

10.1186/1758-2946-5-2

Author(s): Jurica Levatić, Jasna Ćurak, Marijeta Kralj, Tomislav Šmuc, Maja Osmak, Fran Supek

Published in Journal of Medicinal Chemistry by American Chemical Society (ACS) in 2013, page: 5691-5708

10.1021/jm400328s

Author(s): Bernardo Palacios-Bejarano, Gonzalo Cerruela Garcia, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto

Published in Chemometrics and Intelligent Laboratory Systems by Elsevier BV in 2013, page: 87-100

10.1016/j.chemolab.2013.04.003

Author(s): Craig L. Francis, Peter W. Kenny, Olan Dolezal, Simon Saubern, Megan Kruger, G. Paul Savage, Thomas S. Peat, John H. Ryan

Published in Australian Journal of Chemistry by CSIRO Publishing in 2013, page: 1473

10.1071/ch13325

Author(s): Andreas Maunz, Martin Gütlein, Micha Rautenberg, David Vorgrimmler, Denis Gebele, Christoph Helma

Published in Frontiers in Pharmacology by Frontiers Media SA in 2013

10.3389/fphar.2013.00038

Author(s): Lei Chen, Bi-Qing Li, Ming-Yue Zheng, Jian Zhang, Kai-Yan Feng, Yu-Dong Cai

Published in BioMed Research International by Hindawi Limited in 2013, page: 1-10

10.1155/2013/723780

Author(s): Marilia Valli, Ricardo N. dos Santos, Leandro D. Figueira, Cíntia H. Nakajima, Ian Castro-Gamboa, Adriano D. Andricopulo, Vanderlan S. Bolzani

Published in Journal of Natural Products by American Chemical Society (ACS) in 2013, page: 439-444

10.1021/np3006875

Author(s): Michael Gerlich, Steffen Neumann

Published in Journal of Mass Spectrometry by Wiley in 2013, page: 291-298

10.1002/jms.3123

Author(s): Michael Kuhn, Damian Szklarczyk, Sune Pletscher-Frankild, Thomas H. Blicher, Christian von Mering, Lars J. Jensen, Peer Bork

Published in Nucleic Acids Research by Oxford University Press (OUP) in 2013, page: D401-D407

10.1093/nar/gkt1207

Author(s): Susann Vorberg, Igor V. Tetko

Published in Molecular Informatics by Wiley in 2013, page: 73-85

10.1002/minf.201300030

Author(s): Johannes Kirchmair, Mark J. Williamson, Avid M. Afzal, Jonathan D. Tyzack, Alison P. K. Choy, Andrew Howlett, Patrik Rydberg, Robert C. Glen

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2013, page: 2896-2907

10.1021/ci400503s

Author(s): Andreas Truszkowski, Annamaria Fiethen, Hubert Kuhn, Achim Zielesny, Matthias Epple

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2013

10.1186/1758-2946-5-s1-p4

Author(s): Richard Grunzke, Sebastian Breuers, Sandra Gesing, Sonja Herres‐Pawlis, Martin Kruse, Dirk Blunk, Luis de la Garza, Lars Packschies, Patrick Schäfer, Charlotta Schärfe, Tobias Schlemmer, Thomas Steinke, Bernd Schuller, Ralph Müller‐Pfefferkorn, René Jäkel, Wolfgang E. Nagel, Malcolm Atkinson, Jens Krüger

Published in Concurrency and Computation: Practice and Experience by Wiley in 2013, page: 1744-1759

10.1002/cpe.3116

Author(s): Martin Gütlein, Christoph Helma, Andreas Karwath, Stefan Kramer

Published in Molecular Informatics by Wiley in 2013, page: 516-528

10.1002/minf.201200134

Author(s): Matteo Floris, Davide Sabbadin, Antonella Ciancetta, Ricardo Medda, Alberto Cuzzolin, Stefano Moro

Published in In Silico Pharmacology by Springer Science and Business Media LLC in 2013

10.1186/2193-9616-1-25

Author(s): Sorin I. Avram, Luminita Crisan, Alina Bora, Liliana M. Pacureanu, Stefana Avram, Ludovic Kurunczi

Published in Bioorganic & Medicinal Chemistry by Elsevier BV in 2013, page: 1268-1278

10.1016/j.bmc.2012.12.041

Author(s): Sabina Smusz, Rafał Kurczab, Andrzej J Bojarski

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2013

10.1186/1758-2946-5-17

Author(s): Volker Hähnke, Matthias Rupp, Alexander K. Hartmann, Gisbert Schneider

Published in Molecular Informatics by Wiley in 2013, page: 625-646

10.1002/minf.201300021

Author(s): Christian Margreitter, Drazen Petrov, Bojan Zagrovic

Published in Nucleic Acids Research by Oxford University Press (OUP) in 2013, page: W422-W426

10.1093/nar/gkt416

Author(s): Maykel Cruz-Monteagudo, Maria Natália Dias Soeiro Cordeiro

Published in Toxicological Sciences by Oxford University Press (OUP) in 2013, page: 191-204

10.1093/toxsci/kft210

Author(s): Joseph M. Foster, Pablo Moreno, Antonio Fabregat, Henning Hermjakob, Christoph Steinbeck, Rolf Apweiler, Michael J. O. Wakelam, Juan Antonio Vizcaíno

Published in PLoS ONE by Public Library of Science (PLoS) in 2013, page: e61951

10.1371/journal.pone.0061951

Author(s): Xiaohui Qu, Diogo ARS Latino, Joao Aires-de-Sousa

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2013

10.1186/1758-2946-5-34

Author(s): Adam J. Pawson, Joanna L. Sharman, Helen E. Benson, Elena Faccenda, Stephen P.H. Alexander, O. Peter Buneman, Anthony P. Davenport, John C. McGrath, John A. Peters, Christopher Southan, Michael Spedding, Wenyuan Yu, Anthony J. Harmar

Published in Nucleic Acids Research by Oxford University Press (OUP) in 2013, page: D1098-D1106

10.1093/nar/gkt1143

Author(s): Masaaki Kotera, Yasuo Tabei, Yoshihiro Yamanishi, Yuki Moriya, Toshiaki Tokimatsu, Minoru Kanehisa, Susumu Goto

Published in BMC Systems Biology by Springer Science and Business Media LLC in 2013

10.1186/1752-0509-7-s6-s2

Author(s): Somnath Tagore, Rajat K. De

Published in Interdisciplinary Sciences: Computational Life Sciences by Springer Science and Business Media LLC in 2012, page: 116-127

10.1007/s12539-012-0119-8

Author(s): Kevin R Lawson, Jonty Lawson

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2012

10.1186/1758-2946-4-3

Author(s): Joerg Kurt Wegner, Aaron Sterling, Rajarshi Guha, Andreas Bender, Jean-Loup Faulon, Janna Hastings, Noel O'Boyle, John Overington, Herman Van Vlijmen, Egon Willighagen

Published in Communications of the ACM by Association for Computing Machinery (ACM) in 2012, page: 65-75

10.1145/2366316.2366334

Author(s): Kalai Vanii Jayaseelan, Pablo Moreno, Andreas Truszkowski, Peter Ertl, Christoph Steinbeck

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2012

10.1186/1471-2105-13-106

Author(s): Martin Grabner, Kurt Varmuza, Matthias Dehmer

Published in Source Code for Biology and Medicine by Springer Science and Business Media LLC in 2012

10.1186/1751-0473-7-12

Author(s): Edward S. Blurock, Valérie Warth, Xavier Grandmougin, Roda Bounaceur, Pierre-Alexandre Glaude, Frédérique Battin-Leclerc

Published in Energy by Elsevier BV in 2012, page: 161-171

10.1016/j.energy.2012.01.072

Author(s): Vincent Le Guilloux, Alban Arrault, Lionel Colliandre, Stéphane Bourg, Philippe Vayer, Luc Morin-Allory

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2012

10.1186/1758-2946-4-20

Author(s): Edward O. Cannon

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2012, page: 1124-1131

10.1021/ci3000419

Author(s): Tomáš Pluskal, Taisuke Uehara, Mitsuhiro Yanagida

Published in Analytical Chemistry by American Chemical Society (ACS) in 2012, page: 4396-4403

10.1021/ac3000418

Author(s): Felix Hammann, Juergen Drewe

Published in Expert Opinion on Drug Discovery by Informa Healthcare in 2012, page: 341-352

10.1517/17460441.2012.668182

Author(s): Noel M O’Boyle

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2012

10.1186/1758-2946-4-22

Author(s): Alex M. Clark, Sean Ekins, Antony J. Williams

Published in Molecular Informatics by Wiley in 2012, page: 569-584

10.1002/minf.201200010

Author(s): Florian Rasche, Kerstin Scheubert, Franziska Hufsky, Thomas Zichner, Marco Kai, Aleš Svatoš, Sebastian Böcker

Published in Analytical Chemistry by American Chemical Society (ACS) in 2012, page: 3417-3426

10.1021/ac300304u

Author(s): Rajarshi Guha, Egon Willighagen

Published in Current Topics in Medicinal Chemistry by Bentham Science Publishers Ltd. in 2012, page: 1946-1956

10.2174/156802612804910278

Author(s): Julio E Peironcely, Miguel Rojas-Chertó, Davide Fichera, Theo Reijmers, Leon Coulier, Jean-Loup Faulon, Thomas Hankemeier

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2012

10.1186/1758-2946-4-21

Author(s): Rajarshi Guha

Published in WIREs Computational Molecular Science by Wiley in 2012, page: 829-841

10.1002/wcms.1087

Author(s): Fabio Broccatelli, Raimund Mannhold, Alessio Moriconi, Sandra Giuli, Emanuele Carosati

Published in Molecular Pharmaceutics by American Chemical Society (ACS) in 2012, page: 2290-2301

10.1021/mp300156r

Author(s): Yin-Ying Wang, Jose C. Nacher, Xing-Ming Zhao

Published in Molecular BioSystems by Royal Society of Chemistry (RSC) in 2012, page: 1528

10.1039/c2mb05450g

Author(s): Yoshihiko Matsuta, Masahiro Ito, Yukako Tohsato

Published in Bioinformatics by Oxford University Press (OUP) in 2012, page: 365-372

10.1093/bioinformatics/bts700

Author(s): Álvaro Cortés-Cabrera, Antonio Morreale, Federico Gago, Celerino Abad-Zapatero

Published in Journal of Computer-Aided Molecular Design by Springer Science and Business Media LLC in 2012, page: 995-1003

10.1007/s10822-012-9587-5

Author(s): Claudia Suenderhauf, Felix Hammann, Jörg Huwyler

Published in Molecules by MDPI AG in 2012, page: 10429-10445

10.3390/molecules170910429

Author(s): Baoxing Song, Fen Wang, Yang Guo, Qing Sang, Min Liu, Dengyun Li, Wei Fang, Deli Zhang

Published in Proteins: Structure, Function, and Bioinformatics by Wiley in 2012, page: n/a-n/a

10.1002/prot.24066

Author(s): Scot Mente, Max Kuhn

Published in Current Topics in Medicinal Chemistry by Bentham Science Publishers Ltd. in 2012, page: 1957-1964

10.2174/156802612804910322

Author(s): S.J. Barigye, Y. Marrero-Ponce, Y. Martínez López, O. Martínez Santiago, F. Torrens, R. García Domenech, J. Galvez

Published in SAR and QSAR in Environmental Research by Informa UK Limited in 2012, page: 3-34

10.1080/1062936x.2012.728994

Author(s): Stephen J. Barigye, Yovani Marrero-Ponce, Yoan Martínez-López, Francisco Torrens, Luis Manuel Artiles-Martínez, Ricardo W. Pino-Urias, Oscar Martínez-Santiago

Published in Journal of Computational Chemistry by Wiley in 2012, page: 259-274

10.1002/jcc.23123

Author(s): Rajarshi Guha

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2012, page: 2181-2191

10.1021/ci300047k

Author(s): Stefan Höck, Rainer Riedl

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2012

10.1186/1758-2946-4-38

Author(s): Michael Banck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2012

10.1186/1758-2946-4-s1-f4

Author(s): Nina Jeliazkova, Vedrin Jeliazkov

Published in Current Topics in Medicinal Chemistry by Bentham Science Publishers Ltd. in 2012, page: 1987-2001

10.2174/156802612804910304

Author(s): Matthias Wirth, Vincent Zoete, Olivier Michielin, Wolfgang H. B. Sauer

Published in Nucleic Acids Research by Oxford University Press (OUP) in 2012, page: D1137-D1143

10.1093/nar/gks1059

Author(s): Pascal Bonnet

Published in European Journal of Medicinal Chemistry by Elsevier BV in 2012, page: 679-689

10.1016/j.ejmech.2012.06.024

Author(s): Björn Over, Stefan Wetzel, Christian Grütter, Yasushi Nakai, Steffen Renner, Daniel Rauh, Herbert Waldmann

Published in Nature Chemistry by Springer Science and Business Media LLC in 2012, page: 21-28

10.1038/nchem.1506

Author(s): Emma L. Schymanski, Christine M. J. Gallampois, Martin Krauss, Markus Meringer, Steffen Neumann, Tobias Schulze, Sebastian Wolf, Werner Brack

Published in Analytical Chemistry by American Chemical Society (ACS) in 2012, page: 3287-3295

10.1021/ac203471y

Author(s): Masaomi Nakamura, Tsuyoshi Hachiya, Yutaka Saito, Kengo Sato, Yasubumi Sakakibara

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2012

10.1186/1471-2105-13-s17-s8

Author(s): Patrik Rydberg, Lars Olsen

Published in ChemMedChem by Wiley in 2012, page: 1202-1209

10.1002/cmdc.201200160

Author(s): Nozomu Sakurai, Takeshi Ara, Shigehiko Kanaya, Yukiko Nakamura, Yoko Iijima, Mitsuo Enomoto, Takeshi Motegi, Koh Aoki, Hideyuki Suzuki, Daisuke Shibata

Published in Bioinformatics by Oxford University Press (OUP) in 2012, page: 290-291

10.1093/bioinformatics/bts660

Author(s): Yunhan Chu, Wouter Heyndrickx, Giovanni Occhipinti, Vidar R. Jensen, Bjørn K. Alsberg

Published in Journal of the American Chemical Society by American Chemical Society (ACS) in 2012, page: 8885-8895

10.1021/ja300865u

Author(s): Lian Duan, Janna Hastings, Paula de Matos, Marcus Ennis, Christoph Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2012

10.1186/1758-2946-4-s1-p5

Author(s): John G. Cumming, Jon Winter, Andrew Poirrette

Published in Drug Discovery Today by Elsevier BV in 2012, page: 923-927

10.1016/j.drudis.2012.03.003

Author(s): Nina Jeliazkova

Published in Expert Opinion on Drug Metabolism & Toxicology by Informa UK Limited in 2012, page: 791-801

10.1517/17425255.2012.685158

Author(s): María Celeste Vega, Miriam Rolón, Alina Montero-Torres, Cristina Fonseca-Berzal, José Antonio Escario, Alicia Gómez-Barrio, Jorge Gálvez, Yovani Marrero-Ponce, Vicente J. Arán

Published in European Journal of Medicinal Chemistry by Elsevier BV in 2012, page: 214-227

10.1016/j.ejmech.2012.10.009

Author(s): Nick Day, Jim Downing, Sam Adams, N. W. England, Peter Murray-Rust

Published in Journal of Applied Crystallography by International Union of Crystallography (IUCr) in 2012, page: 316-323

10.1107/s0021889812006462

Author(s): Fabio Broccatelli

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2012, page: 2462-2470

10.1021/ci3002809

Author(s): Jan Wildenhain, Nicholas FitzGerald, Mike Tyers

Published in Bioinformatics by Oxford University Press (OUP) in 2012, page: 2200-2201

10.1093/bioinformatics/bts349

Author(s): Leonid L Chepelev, Janna Hastings, Marcus Ennis, Christoph Steinbeck, Michel Dumontier

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2012

10.1186/1471-2105-13-3

Author(s): Piotr T. Kasper, Miguel Rojas‐Chertó, Robert Mistrik, Theo Reijmers, Thomas Hankemeier, Rob J. Vreeken

Published in Rapid Communications in Mass Spectrometry by Wiley in 2012, page: 2275-2286

10.1002/rcm.6340

Author(s): Assaf Gottlieb, Gideon Y Stein, Yoram Oron, Eytan Ruppin, Roded Sharan

Published in Molecular Systems Biology by EMBO in 2012

10.1038/msb.2012.26

Author(s): Lochana C. Menikarachchi, Shannon Cawley, Dennis W. Hill, L. Mark Hall, Lowell Hall, Steven Lai, Janine Wilder, David F. Grant

Published in Analytical Chemistry by American Chemical Society (ACS) in 2012, page: 9388-9394

10.1021/ac302048x

Author(s): Miquel Rojas-Cherto, Julio E. Peironcely, Piotr T. Kasper, Justin J. J. van der Hooft, Ric C. H. de Vos, Rob Vreeken, Thomas Hankemeier, Theo Reijmers

Published in Analytical Chemistry by American Chemical Society (ACS) in 2012, page: 5524-5534

10.1021/ac2034216

Author(s): Hong Kang, Zhen Sheng, Ruixin Zhu, Qi Huang, Qi Liu, Zhiwei Cao

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2012, page: 834-843

10.1021/ci200481c

Author(s): Nikolas Fechner, George Papadatos, David Evans, John Richard Morphy, Suzanne Clare Brewerton, David Thorner, Michael Bodkin

Published in Bioinformatics by Oxford University Press (OUP) in 2012, page: 523-524

10.1093/bioinformatics/bts711

Author(s): Matteo Floris, Davide Sabbadin, Ricardo Medda, Alessandro Bulfone, Stefano Moro

Published in European Journal of Medicinal Chemistry by Elsevier BV in 2012, page: 248-257

10.1016/j.ejmech.2012.10.022

Author(s): Avner Schlessinger, Matthias B. Wittwer, Amber Dahlin, Natalia Khuri, Massimiliano Bonomi, Hao Fan, Kathleen M. Giacomini, Andrej Sali

Published in Journal of Biological Chemistry by Elsevier BV in 2012, page: 37745-37756

10.1074/jbc.m112.388157

Author(s): Martin Gütlein, Andreas Karwath, Stefan Kramer

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2012

10.1186/1758-2946-4-7

Author(s): Markus Hartenfeller, Heiko Zettl, Miriam Walter, Matthias Rupp, Felix Reisen, Ewgenij Proschak, Sascha Weggen, Holger Stark, Gisbert Schneider

Published in PLoS Computational Biology by Public Library of Science (PLoS) in 2012, page: e1002380

10.1371/journal.pcbi.1002380

Author(s): Ola Spjuth, Valentin Georgiev, Lars Carlsson, Jonathan Alvarsson, Arvid Berg, Egon Willighagen, Jarl E.S. Wikberg, Martin Eklund

Published in Bioinformatics by Oxford University Press (OUP) in 2012, page: 286-289

10.1093/bioinformatics/bts681

Author(s): Yael Silberberg, Assaf Gottlieb, Martin Kupiec, Eytan Ruppin, Roded Sharan

Published in Journal of Computational Biology by Mary Ann Liebert Inc in 2012, page: 163-174

10.1089/cmb.2011.0264

Author(s): Álvaro Cortés-Cabrera, Federico Gago, Antonio Morreale

Published in Journal of Computer-Aided Molecular Design by Springer Science and Business Media LLC in 2012, page: 319-327

10.1007/s10822-012-9558-x

Author(s): Jonna C Stålring, Lars A Carlsson, Pedro Almeida, Scott Boyer

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2011

10.1186/1758-2946-3-28

Author(s): Sam Adams, Pablo de Castro, Pablo Echenique, Jorge Estrada, Marcus D Hanwell, Peter Murray-Rust, Paul Sherwood, Jens Thomas, Joe Townsend

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2011

10.1186/1758-2946-3-38

Author(s): Bing Xia, Zheng‐Fu Tai, Yu‐Cheng Gu, Bang‐Jing Li, Li‐Sheng Ding, Yan Zhou

Published in Journal of Computational Chemistry by Wiley in 2011, page: 2942-2948

10.1002/jcc.21874

Author(s): Nina Jeliazkova, Vedrin Jeliazkov

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2011

10.1186/1758-2946-3-18

Author(s): BalaKrishna Kolluru, Lezan Hawizy, Peter Murray-Rust, Junichi Tsujii, Sophia Ananiadou

Published in PLoS ONE by Public Library of Science (PLoS) in 2011, page: e20181

10.1371/journal.pone.0020181

Author(s): Jeremy G Frey, Colin L Bird

Published in Expert Opinion on Drug Discovery by Informa Healthcare in 2011, page: 885-895

10.1517/17460441.2011.598924

Author(s): Miguel Rojas-Chertó, Piotr T. Kasper, Egon L. Willighagen, Rob J. Vreeken, Thomas Hankemeier, Theo H. Reijmers

Published in Bioinformatics by Oxford University Press (OUP) in 2011, page: 2376-2383

10.1093/bioinformatics/btr409

Author(s): Leonid L Chepelev, Alexandre Riazanov, Alexandre Kouznetsov, Hong Sang Low, Michel Dumontier, Christopher JO Baker

Published in BMC Bioinformatics by Springer Science and Business Media LLC in 2011

10.1186/1471-2105-12-303

Author(s): Verena Schattel, Georg Hinselmann, Andreas Jahn, Andreas Zell, Stefan Laufer

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2011, page: 670-679

10.1021/ci100410h

Author(s): Nir Atias, Roded Sharan

Published in Journal of Computational Biology by Mary Ann Liebert Inc in 2011, page: 207-218

10.1089/cmb.2010.0255

Author(s): Paolo Tosco, Thomas Balle, Fereshteh Shiri

Published in Journal of Computer-Aided Molecular Design by Springer Science and Business Media LLC in 2011, page: 777-783

10.1007/s10822-011-9462-9

Author(s): Lars Rosenbaum, Georg Hinselmann, Andreas Jahn, Andreas Zell

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2011

10.1186/1758-2946-3-11

Author(s): Felix Hammann, Claudia Suenderhauf, Jörg Huwyler

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2011, page: 2690-2696

10.1021/ci200186m

Author(s): David Lagorce, Bruno O Villoutreix, Maria A Miteva

Published in Expert Opinion on Drug Discovery by Informa Healthcare in 2011, page: 339-351

10.1517/17460441.2011.554393

Author(s): Patrik Rydberg, Lars Olsen

Published in ACS Medicinal Chemistry Letters by American Chemical Society (ACS) in 2011, page: 69-73

10.1021/ml200246f

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Published in Molecular Informatics by Wiley in 2011, page: 677-688

10.1002/minf.201100034

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Published in Journal of Computer-Aided Molecular Design by Springer Science and Business Media LLC in 2011, page: 39-43

10.1007/s10822-011-9511-4

Author(s): Laurent A. Baumes, Santiago Jimenez, Avelino Corma

Published in Catalysis Today by Elsevier BV in 2011, page: 126-137

10.1016/j.cattod.2010.03.067

Author(s): Deepak Singla, Meenakshi Anurag, Debasis Dash, Gajendra PS Raghava

Published in BMC Pharmacology by Springer Science and Business Media LLC in 2011

10.1186/1471-2210-11-5

Author(s): Vincent Zoete, Michel A. Cuendet, Aurélien Grosdidier, Olivier Michielin

Published in Journal of Computational Chemistry by Wiley in 2011, page: 2359-2368

10.1002/jcc.21816

Author(s): Assaf Gottlieb, Gideon Y Stein, Eytan Ruppin, Roded Sharan

Published in Molecular Systems Biology by EMBO in 2011

10.1038/msb.2011.26

Author(s): Liat Perlman, Assaf Gottlieb, Nir Atias, Eytan Ruppin, Roded Sharan

Published in Journal of Computational Biology by Mary Ann Liebert Inc in 2011, page: 133-145

10.1089/cmb.2010.0213

Author(s): Lirong Wang, Zhaojun Xie, Peter Wipf, Xiang-Qun Xie

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2011, page: 807-815

10.1021/ci100386y

Author(s): Vincent Le Guilloux, Lionel Colliandre, Stéphane Bourg, Guillaume Guénegou, Julie Dubois-Chevalier, Luc Morin-Allory

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2011, page: 1762-1774

10.1021/ci200051r

Author(s): A Truszkowski, S Neumann, A Zielesny, E Willighagen, C Steinbeck

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2011

10.1186/1758-2946-3-s1-p5

Author(s): Chenzhong Liao, Markus Sitzmann, Angelo Pugliese, Marc C Nicklaus

Published in Future Medicinal Chemistry by Future Science Ltd in 2011, page: 1057-1085

10.4155/fmc.11.63

Author(s): Leonid L Chepelev, Michel Dumontier

Published in Journal of Cheminformatics by Springer Science and Business Media LLC in 2011

10.1186/1758-2946-3-20

Author(s): Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Claude Ostermann, Andreas Zell

Published in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2011, page: 203-213

10.1021/ci100073w