John J. Irwin

According to our database, John J. Irwin authored at least 17 papers between 2005 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

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

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

2023

Large-Scale Docking in the Cloud.

Benjamin I. Tingle, John J. Irwin

J. Chem. Inf. Model., May, 2023

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., February, 2023

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

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

2020

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

2018

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

2015

ZINC 15 - Ligand Discovery for Everyone.

Teague Sterling, John J. Irwin

J. Chem. Inf. Model., 2015

2012

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

2011

Statistical Potential for Modeling and Ranking of Protein-Ligand Interactions.

Hao Fan, Dina Schneidman-Duhovny, John J. Irwin, Guang Qiang Dong, Brian K. Shoichet, Andrej Sali

J. Chem. Inf. Model., 2011

2009

Molecular Docking Screens Using Comparative Models of Proteins.

Hao Fan, John J. Irwin, Benjamin M. Webb, Gerhard Klebe, Brian K. Shoichet, Andrej Sali

J. Chem. Inf. Model., 2009

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

Community benchmarks for virtual screening.

John J. Irwin

J. Comput. Aided Mol. Des., 2008

2006

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

2005

ZINC - A Free Database of Commercially Available Compounds for Virtual Screening.

John J. Irwin, Brian K. Shoichet

J. Chem. Inf. Model., 2005

Software Review: ChemOffice 2005 Pro by CambridgeSoft.

John J. Irwin

J. Chem. Inf. Model., 2005