John J Irwin

21PUBLICATIONS
136CO-AUTHORS
Cheminformatics and quantitative structure-activity relationshipsToxicology (incl. clinical toxicology)Biomolecular modelling and designSoftware testing, verification and validationBiologically active molecules
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Publications (21)

|Jul 03, 2026
Library Docking for Cannabinoid-2 Receptor Ligands.

|Feb 12, 2026
The selectivity implications of docking libraries with greater and lesser similarities to bio-like molecules.

Brendan W Hall, Kensuke Sakamoto, Xi-Ping Huang

|Mar 10, 2025
A database for large-scale docking and experimental results.

Brendan W Hall, Tia A Tummino, Khanh Tang

|Mar 05, 2025
Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects.

Tia A Tummino, Christos Iliopoulos-Tsoutsouvas, Joao M Braz

|Jan 27, 2025
Docking 14 million virtual isoquinuclidines against the mu and kappa opioid receptors reveals dual antagonists-inverse agonists with reduced withdrawal effects.

Seth F Vigneron, Shohei Ohno, Joao Braz

|Jan 03, 2025
The impact of library size and scale of testing on virtual screening.

Fangyu Liu, Olivier Mailhot, Isabella S Glenn

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Frequent Collaborators

16 joint publications

Brian K Shoichet

7 joint publications

Yurii S Moroz

5 joint publications

Bryan L Roth

4 joint publications

Tia A Tummino