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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): Nikolay Kochev, Nina Jeliazkova, Gergana Tancheva

Published in Molecular Informatics by Wiley in 2021

10.1002/minf.202100027

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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): 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): Egon Willighagen

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

10.21105/joss.02558

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): 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): Sabina Podlewska, Rafał Kurczab

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

10.3390/molecules26061607

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

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

10.3390/pr9112029

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

Published 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): 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): 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): 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): 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): Huan Jin, Joshua M. Mitchell, Hunter N. B. Moseley

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

10.3390/metabo10090368

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): 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): Vishwesh Venkatraman

Published in Molecular Informatics by Wiley in 2020

10.1002/minf.202000062

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): 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

Published by Université de Genève in 2022

10.13097/archive-ouverte/unige:165668

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

Published by American Chemical Society (ACS) in 2022

10.26434/chemrxiv-2022-7tf0h

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 by Cold Spring Harbor Laboratory in 2021

10.1101/2021.02.28.433265

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

Published by Cold Spring Harbor Laboratory in 2020

10.1101/2020.02.26.966143

Author(s): Sean Ekins, Alex M. Clark, Alexander L. Perryman, Joel S. Freundlich, Alexandru Korotcov, Valery Tkachenko

Published in Computational Toxicology by Wiley in 2018, page: 1-29

10.1002/9781119282594.ch1

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

Published by Cold Spring Harbor Laboratory in 2018

10.1101/472167

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

Published by Cold Spring Harbor Laboratory in 2018

10.1101/308700

Author(s): G. Ruggeri, S. Takahama

Published by Copernicus GmbH in 2015

10.5194/acpd-15-33631-2015

Author(s): Marcou Gilles, Igor I. Baskin

Published in Methods and Principles in Medicinal Chemistry, Data Mining in Drug Discovery by Wiley in 2013, page: 179-208

10.1002/9783527655984.ch08

Author(s): Sean Ekins, Moses M. Hohman, Barry A. Bunin

Published in Collaborative Computational Technologies for Biomedical Research by Wiley in 2011, page: 335-361

10.1002/9781118026038.ch21

Author(s): Rajarshi Guha, Ola Spjuth, Egon Willighagen

Published in Collaborative Computational Technologies for Biomedical Research by Wiley in 2011, page: 399-422

10.1002/9781118026038.ch24

Published in Molecular Descriptors for Chemoinformatics, Methods and Principles in Medicinal Chemistry by Wiley in 2009, page: 1-241

10.1002/9783527628766.biblio