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2020 – today
- 2024
[j18]Matthew S. Smith, Ian S. Knight
, Rian C. Kormos, Joseph G. Pepe, Peter Kunach, Marc I. Diamond, Sarah H. Shahmoradian, John J. Irwin, William F. Degrado, Brian K. Shoichet:
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. J. Chem. Inf. Model. 64(2): 425-434 (2024)- [j17]Ian S. Knight, Olivier Mailhot, Khanh G. Tang, John J. Irwin:
DockOpt: A Tool for Automatic Optimization of Docking Models. J. Chem. Inf. Model. 64(3): 1004-1016 (2024) - [j16]Fengling Li, Suzanne Ackloo, Cheryl H. Arrowsmith, Fuqiang Ban, Christopher J. Barden, Hartmut Beck, Jan Beránek, Francois Berenger, Albina Bolotokova, Guillaume Bret, Marko Breznik, Emanuele Carosati, Irene Chau, Yu Chen, Artem Cherkasov, Dennis Della Corte, Katrin Denzinger, Aiping Dong, Sorin Draga, Ian Dunn, Kristina Edfeldt, Aled M. Edwards, Merveille K. I. Eguida, Paul Eisenhuth, Lukas Friedrich, Alexander Fuerll, Spencer S. Gardiner, Francesco Gentile, Pegah Ghiabi, Elisa Gibson, Marta Glavatskikh, Christoph Gorgulla, Judith Guenther, Anders Gunnarsson, Filipp Gusev, Evgeny Gutkin, Levon Halabelian, Rachel J. Harding, Alexander Hillisch, Laurent Hoffer, Anders Hogner, Scott Houliston, John J. Irwin, Olexandr Isayev, Aleksandra Ivanova, Célien Jacquemard, Austin J. Jarrett, Jan H. Jensen, Dmitri Kireev, Julian Kleber, S. Benjamin Koby, David Koes, Ashutosh Kumar, Maria G. Kurnikova, Alina Kutlushina, Uta F. Lessel, Fabian Liessmann, Sijie Liu, Wei Lu, Jens Meiler, Akhila Mettu, Guzel Minibaeva, Rocco Moretti, Connor J. Morris, Chamali Narangoda, Theresa Noonan, Leon Obendorf, Szymon Pach, Amit Pandit, Sumera Perveen, Gennady Poda, Pavel G. Polishchuk, Kristina Puls, Vera Pütter, Didier Rognan, Dylan Roskams-Edris, Christina E. M. Schindler, François Sindt, Vojtech Spiwok, Casper Steinmann, Rick L. Stevens, Valerij Talagayev, Damon Tingey, Oanh Vu, W. Patrick Walters, Xiaowen Wang, Zhenyu Wang, Gerhard Wolber, Clemens Alexander Wolf, Lars Wortmann, Hong Zeng, Carlos A. Zepeda, Kam Y. J. Zhang, Jixian Zhang, Shuangjia Zheng, Matthieu Schapira:
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. J. Chem. Inf. Model. 64(22): 8521-8536 (2024) - 2023
- [j15]Benjamin I. Tingle, Khanh G. Tang, Mar Castanon, John J. Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii S. Moroz, John J. Irwin:
ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. J. Chem. Inf. Model. 63(4): 1166-1176 (2023) - [j14]Benjamin I. Tingle, John J. Irwin:
Large-Scale Docking in the Cloud. J. Chem. Inf. Model. 63(9): 2735-2741 (2023) - 2021
- [j13]Reed M. Stein, Ying Yang, Trent E. Balius, Matt J. O'Meara, Jiankun Lyu, Jennifer Young, Khanh G. Tang, Brian K. Shoichet, John J. Irwin:
Property-Unmatched Decoys in Docking Benchmarks. J. Chem. Inf. Model. 61(2): 699-714 (2021) - [j12]Shuo Gu, Matthew S. Smith, Ying Yang, John J. Irwin, Brian K. Shoichet:
Ligand Strain Energy in Large Library Docking. J. Chem. Inf. Model. 61(9): 4331-4341 (2021) - 2020
- [j11]John J. Irwin, Khanh G. Tang, Jennifer Young, Chinzorig Dandarchuluun, Benjamin R. Wong, Munkhzul Khurelbaatar, Yurii S. Moroz, John W. Mayfield, Roger A. Sayle:
ZINC20 - A Free Ultralarge-Scale Chemical Database for Ligand Discovery. J. Chem. Inf. Model. 60(12): 6065-6073 (2020)
2010 – 2019
- 2018
- [j10]John J. Irwin, Garrett Gaskins, Teague Sterling, Michael M. Mysinger, Michael J. Keiser:
Predicted Biological Activity of Purchasable Chemical Space. J. Chem. Inf. Model. 58(1): 148-164 (2018) - 2015
- [j9]Teague Sterling, John J. Irwin:
ZINC 15 - Ligand Discovery for Everyone. J. Chem. Inf. Model. 55(11): 2324-2337 (2015) - 2012
- [j8]John J. Irwin, Teague Sterling, Michael M. Mysinger, Erin S. Bolstad, Ryan G. Coleman:
ZINC: A Free Tool to Discover Chemistry for Biology. J. Chem. Inf. Model. 52(7): 1757-1768 (2012) - 2011
- [j7]Hao Fan, Dina Schneidman-Duhovny, John J. Irwin, Guang Qiang Dong, Brian K. Shoichet, Andrej Sali:
Statistical Potential for Modeling and Ranking of Protein-Ligand Interactions. J. Chem. Inf. Model. 51(12): 3078-3092 (2011)
2000 – 2009
- 2009
- [j6]Hao Fan, John J. Irwin, Benjamin M. Webb, Gerhard Klebe, Brian K. Shoichet, Andrej Sali:
Molecular Docking Screens Using Comparative Models of Proteins. J. Chem. Inf. Model. 49(11): 2512-2527 (2009) - 2008
- [j5]John J. Irwin:
Community benchmarks for virtual screening. J. Comput. Aided Mol. Des. 22(3-4): 193-199 (2008) - [j4]Jérôme Hert, Michael J. Keiser, John J. Irwin, Tudor I. Oprea, Brian K. Shoichet:
Quantifying the Relationships among Drug Classes. J. Chem. Inf. Model. 48(4): 755-765 (2008) - 2006
- [j3]Niu Huang, Chakrapani Kalyanaraman, John J. Irwin, Matthew P. Jacobson:
Physics-Based Scoring of Protein-Ligand Complexes: Enrichment of Known Inhibitors in Large-Scale Virtual Screening. J. Chem. Inf. Model. 46(1): 243-253 (2006) - 2005
- [j2]John J. Irwin, Brian K. Shoichet:
ZINC - A Free Database of Commercially Available Compounds for Virtual Screening. J. Chem. Inf. Model. 45(1): 177-182 (2005) - [j1]John J. Irwin:
Software Review: ChemOffice 2005 Pro by CambridgeSoft. J. Chem. Inf. Model. 45(5): 1468-1469 (2005)
Coauthor Index
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