Get started
145 commitsLast commit ≈ 75 months ago16 stars3 forks
Ctrl K
3D-e-Chem Virtual Machine
A freely available Virtual Machine encompassing tools, databases, and workflows for cheminformaticians, including new resources developed for ligand binding site comparisons and GPCR research.
33
mentions
2
contributors
Cite this software
What 3D-e-Chem Virtual Machine can do for you
- Gives cheminformaticians that don't want to install lots of software a single command to get all the software they need to perform ligand binding site comparisons and GPCR research
- The VM contains a fully functional cheminformatics infrastructure
- The VM was used in several workshops, giving all participants the same environment and quick start
Keywords
Programming languages
License
</>Source code
Participating organisations
Reference papers
Journal articles
2- 1.Author(s): Albert J. Kooistra, Márton Vass, Ross McGuire, Rob Leurs, Iwan J. P. de Esch, Gert Vriend, Stefan Verhoeven, Chris de GraafPublished in ChemMedChem by Wiley in 2018, page: 614-62610.1002/cmdc.201700754
- 2.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 GraafPublished in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2017, page: 115-12110.1021/acs.jcim.6b00686
Mentions
Book section
4- 1.Author(s): Jonathan D TyzackPublished in Comprehensive Pharmacology by Elsevier in 2022, page: 769-79110.1016/b978-0-12-820472-6.00067-0
- 2.Author(s): Dominique Sydow, Jaime Rodríguez-Guerra, Andrea VolkamerPublished in ACS Symposium Series, Teaching Programming across the Chemistry Curriculum by American Chemical Society in 2021, page: 135-15810.1021/bk-2021-1387.ch010
- 3.Author(s): Márton Vass, Albert J. Kooistra, Stefan Verhoeven, David Gloriam, Iwan J. P. de Esch, Chris de GraafPublished in Methods in Molecular Biology, Computational Methods for GPCR Drug Discovery by Springer New York in 2017, page: 73-11310.1007/978-1-4939-7465-8_4
- 4.Author(s): Albert J. Kooistra, Andrea VolkamerPublished in Annual Reports in Medicinal Chemistry, Platform Technologies in Drug Discovery and Validation by Elsevier in 2017, page: 197-23610.1016/bs.armc.2017.08.001
Journal articles
25- 1.Author(s): Ruchira Joshi, Zipeng Zheng, Palak Agarwal, Ma’mon M. Hatmal, Xinmin Chang, Paul Seidler, Ian S. HaworthPublished in Artificial Intelligence Chemistry by Elsevier BV in 2024, page: 10006310.1016/j.aichem.2024.100063
- 2.Author(s): Charlotte A. Hoogstraten, Jan B. Koenderink, Carolijn E. van Straaten, Tom Scheer-Weijers, Jan A.M. Smeitink, Tom J.J. Schirris, Frans G.M. RusselPublished in Toxicology in Vitro by Elsevier BV in 2024, page: 10574010.1016/j.tiv.2023.105740
- 3.Author(s): Tom Dekker, Mathilde A. C. H. Janssen, Christina Sutherland, Rene W. M. Aben, Hans W. Scheeren, Daniel Blanco-Ania, Floris P. J. T. Rutjes, Maikel Wijtmans, Iwan J. P. de EschPublished in ACS Medicinal Chemistry Letters by American Chemical Society (ACS) in 2023, page: 583-59010.1021/acsmedchemlett.2c00503
- 4.Author(s): Dominique Sydow, Jaime Rodríguez-Guerra, Andrea VolkamerPublished in Journal of Open Source Software by The Open Journal in 2022, page: 395110.21105/joss.03951
- 5.Author(s): Tomoki Yonezawa, Tsuyoshi Esaki, Kazuyoshi IkedaPublished in Chem-Bio Informatics Journal by Chem-Bio Informatics Society in 2022, page: 38-4510.1273/cbij.22.38
- 6.Author(s): Alan E. Bilsland, Angelo Pugliese, Justin BowerPublished in RSC Medicinal Chemistry by Royal Society of Chemistry (RSC) in 2022, page: 1205-121110.1039/d2md00152g
- 7.Author(s): Silvia Chines, Christiane Ehrt, Marco Potowski, Felix Biesenkamp, Lars Grützbach, Susanne Brunner, Frederik van den Broek, Shilpa Bali, Katja Ickstadt, Andreas BrunschweigerPublished in Chemical Science by Royal Society of Chemistry (RSC) in 2022, page: 11221-1123110.1039/d2sc02474h
- 8.Author(s): Anuraj NayarisseriPublished in Current Topics in Medicinal Chemistry by Bentham Science Publishers Ltd. in 2020, page: 1651-166010.2174/156802662019200701164759
- 9.Author(s): Michael P. Mazanetz, Charlotte H.F. Goode, Ewa I. ChudykPublished in Current Medicinal Chemistry by Bentham Science Publishers Ltd. in 2020, page: 6458-647910.2174/0929867326666190409141016
- 10.Author(s): Georgi K Kanev, Chris de Graaf, Bart A Westerman, Iwan J P de Esch, Albert J KooistraPublished in Nucleic Acids Research by Oxford University Press (OUP) in 2020, page: D562-D56910.1093/nar/gkaa895
- 11.Author(s): Adnane Aouidate, Adib Ghaleb, Samir Chtita, Mohammed Aarjane, Abdellah Ousaa, Hamid Maghat, Abdelouahid Sbai, M’barek Choukrad, Mohammed Bouachrine, Tahar LakhlifiPublished in Journal of Biomolecular Structure and Dynamics by Informa UK Limited in 2020, page: 4522-453510.1080/07391102.2020.1779130
- 12.Author(s): Nalini Schaduangrat, Samuel Lampa, Saw Simeon, Matthew Paul Gleeson, Ola Spjuth, Chanin NantasenamatPublished in 202010.1186/s13321-020-0408-x
- 13.Author(s): Sankalp Jain, Ulf Norinder, Sylvia E. Escher, Barbara ZdrazilPublished in Chemical Research in Toxicology by American Chemical Society (ACS) in 2020, page: 656-66810.1021/acs.chemrestox.0c00511
- 14.Author(s): Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, Andrea VolkamerPublished in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2019, page: 4083-408610.1021/acs.jcim.9b00662
- 15.Author(s): Magdalena Galster, Marius Löppenberg, Fabian Galla, Frederik Börgel, Oriana Agoglitta, Johannes Kirchmair, Ralph HollPublished in Tetrahedron by Elsevier BV in 2019, page: 486-50910.1016/j.tet.2018.12.011
- 16.Author(s): Jonathan D. Tyzack, Johannes KirchmairPublished in Chemical Biology & Drug Design by Wiley in 2019, page: 377-38610.1111/cbdd.13445
- 17.Author(s): Filip Miljković, Raquel Rodríguez-Pérez, Jürgen BajorathPublished in Journal of Medicinal Chemistry by American Chemical Society (ACS) in 2019, page: 8738-874810.1021/acs.jmedchem.9b00867
- 18.Author(s): Han‐Wen Pei, Aatto LaaksonenPublished in Journal of Computational Chemistry by Wiley in 2019, page: 2539-254910.1002/jcc.26028
- 19.Author(s): Márton Vass, Albert J. Kooistra, Dehua Yang, Raymond C. Stevens, Ming-Wei Wang, Chris de GraafPublished in Trends in Pharmacological Sciences by Elsevier BV in 2018, page: 494-51210.1016/j.tips.2018.02.004
- 20.Author(s): Christiane Ehrt, Tobias Brinkjost, Oliver KochPublished in PLOS Computational Biology by Public Library of Science (PLoS) in 2018, page: e100648310.1371/journal.pcbi.1006483
- 21.Author(s): Márton Vass, Sabina Podlewska, Iwan J. P. de Esch, Andrzej J. Bojarski, Rob Leurs, Albert J. Kooistra, Chris de GraafPublished in Journal of Medicinal Chemistry by American Chemical Society (ACS) in 2018, page: 3784-383910.1021/acs.jmedchem.8b00836
- 22.Author(s): Filip Miljković, Jürgen BajorathPublished in ACS Omega by American Chemical Society (ACS) in 2018, page: 1147-115310.1021/acsomega.7b01960
- 23.Author(s): Fleur M. Ferguson, Nathanael S. GrayPublished in Nature Reviews Drug Discovery by Springer Science and Business Media LLC in 2018, page: 353-37710.1038/nrd.2018.21
- 24.Author(s): Mariana González-Medina, J. Jesús Naveja, Norberto Sánchez-Cruz, José L. Medina-FrancoPublished in RSC Advances by Royal Society of Chemistry (RSC) in 2017, page: 54153-5416310.1039/c7ra11831g
- 25.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 GraafPublished in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2017, page: 115-12110.1021/acs.jcim.6b00686
Posters
2- 1.Author(s): Márton Vass, Stefan Verhoeven, Ross McGuire, Albert J. Kooistra, Lars Ridder, Tina Ritschel, Iwan de Esch, Rob Leurs, Gerrit Vriend, Chris de GraafPublished by Zenodo in 201610.5281/zenodo.161567
- 2.Author(s): Stefan Verhoeven, Marton Vass, Iwan de Esch, Rob Leurs, Scott Lusher, Gerrrit Vriend, Tina Ritschel, Chris de Graaf, Ross McGuirePublished by Zenodo in 201610.5281/zenodo.47208
Other
2Contributors
Contact person
RM
Ross McGuire
Radboud University Nijmegen
Netherlands eScience Center
Related projects
3D-e-Chem
Efficient exploitation of the massive amount of modern-day life science data
Updated 21 months ago
Finished