Software Review: ChemOffice 2005 Pro by CambridgeSoft. - John J. Irwin (J. Chem. Inf. Model., 2005)

ZINC - A Free Database of Commercially Available Compounds for Virtual Screening. - John J. Irwin; Brian K. Shoichet (J. Chem. Inf. Model., 2005)

Physics-Based Scoring of Protein-Ligand Complexes: Enrichment of Known Inhibitors in Large-Scale Virtual Screening. - Niu Huang; Chakrapani Kalyanaraman; John J. Irwin; Matthew P. Jacobson (J. Chem. Inf. Model., 2006)

Community benchmarks for virtual screening. - John J. Irwin (J. Comput. Aided Mol. Des., 2008)

Quantifying the Relationships among Drug Classes. - Jérôme Hert; Michael J. Keiser; John J. Irwin; Tudor I. Oprea; Brian K. Shoichet (J. Chem. Inf. Model., 2008)

Molecular Docking Screens Using Comparative Models of Proteins. - Hao Fan 002; John J. Irwin; Benjamin M. Webb; Gerhard Klebe; Brian K. Shoichet; Andrej Sali (J. Chem. Inf. Model., 2009)

Statistical Potential for Modeling and Ranking of Protein-Ligand Interactions. - Hao Fan 002; Dina Schneidman-Duhovny; John J. Irwin; Guang Qiang Dong; Brian K. Shoichet; Andrej Sali (J. Chem. Inf. Model., 2011)

ZINC: A Free Tool to Discover Chemistry for Biology. - John J. Irwin; Teague Sterling; Michael M. Mysinger; Erin S. Bolstad; Ryan G. Coleman (J. Chem. Inf. Model., 2012)

ZINC 15 - Ligand Discovery for Everyone. - Teague Sterling; John J. Irwin (J. Chem. Inf. Model., 2015)

Predicted Biological Activity of Purchasable Chemical Space. - John J. Irwin; Garrett Gaskins; Teague Sterling; Michael M. Mysinger; Michael J. Keiser (J. Chem. Inf. Model., 2018)

ZINC20 - A Free Ultralarge-Scale Chemical Database for Ligand Discovery. - John J. Irwin; Khanh G. Tang; Jennifer Young; Chinzorig Dandarchuluun; Benjamin R. Wong; Munkhzul Khurelbaatar; Yurii S. Moroz; John W. Mayfield; Roger A. Sayle (J. Chem. Inf. Model., 2020)

Ligand Strain Energy in Large Library Docking. - Shuo Gu; Matthew S. Smith; Ying Yang; John J. Irwin; Brian K. Shoichet (J. Chem. Inf. Model., 2021)

Property-Unmatched Decoys in Docking Benchmarks. - 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 (J. Chem. Inf. Model., 2021)

ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. - Benjamin I. Tingle; Khanh G. Tang; Mar Castanon; John J. Gutierrez; Munkhzul Khurelbaatar; Chinzorig Dandarchuluun; Yurii S. Moroz; John J. Irwin (J. Chem. Inf. Model., 2023)

Large-Scale Docking in the Cloud. - Benjamin I. Tingle; John J. Irwin (J. Chem. Inf. Model., 2023)

DockOpt: A Tool for Automatic Optimization of Docking Models. - Ian S. Knight; Olivier Mailhot; Khanh G. Tang; John J. Irwin (J. Chem. Inf. Model., 2024)

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. - 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; et al. (J. Chem. Inf. Model., 2024)

Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. - 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 (J. Chem. Inf. Model., 2024)

A Database for Large-Scale Docking and Experimental Results. - Brendan W. Hall; Tia A. Tummino; Khanh G. Tang; Olivier Mailhot; Mar Castanon; John J. Irwin; Brian K. Shoichet (J. Chem. Inf. Model., 2025)

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13. - Oleksandra Herasymenko; Madhushika Silva; Abd Al-Aziz A. Abu-Saleh; Ayaz Ahmad; Jesus Alvarado-Huayhuaz; Oscar Emilio Arrúa Arce; Roly J. Armstrong; Cheryl H. Arrowsmith; Kelly E. Bachta; Hartmut Beck; Dénes Berta; Mateusz K. Bieniek; et al. (J. Chem. Inf. Model., 2025)