John J. Irwin

Publication Activity (10 Years)

Years Active: 2005-2024
Publications (10 Years): 8

Top Topics

Molecular Structure

Top Venues

J. Chem. Inf. Model.

Publications

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) (2024)
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) (2024)
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) (2023)
Benjamin I. Tingle, John J. Irwin
Large-Scale Docking in the Cloud. J. Chem. Inf. Model. 63 (9) (2023)
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) (2021)
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) (2021)
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) (2020)
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) (2018)
Teague Sterling, John J. Irwin
ZINC 15 - Ligand Discovery for Everyone. J. Chem. Inf. Model. 55 (11) (2015)
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) (2012)
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) (2011)
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) (2009)
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) (2008)
John J. Irwin
Community benchmarks for virtual screening. J. Comput. Aided Mol. Des. 22 (3-4) (2008)
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) (2006)
John J. Irwin
Software Review: ChemOffice 2005 Pro by CambridgeSoft. J. Chem. Inf. Model. 45 (5) (2005)
John J. Irwin, Brian K. Shoichet
ZINC - A Free Database of Commercially Available Compounds for Virtual Screening. J. Chem. Inf. Model. 45 (1) (2005)