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2020 – today
- 2024
[j17]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)- [j16]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) - 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)
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