Ligand pose and orientational sampling in molecular docking.

by Ryan G Coleman, Michael Carchia, Teague Sterling, John J Irwin, Brian K Shoichet
Published 2013-01-01

Identification of Novel Smoothened Ligands Using Structure-Based Docking.

by Celine Lacroix, Inbar Fish, Hayarpi Torosyan, Pranavan Parathaman, John J Irwin, Brian K Shoichet, Stephane Angers
Published 2016-01-01

The Pan-Canadian Chemical Library: A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

by Corentin Bedart, Grace Shimokura, Frederick G. West, Tabitha E. Wood, Robert A. Batey, John J. Irwin, Matthieu Schapira
Published 2024-06-01

Docking for EP4R antagonists active against inflammatory pain

by Stefan Gahbauer, Chelsea DeLeon, Joao M. Braz, Veronica Craik, Hye Jin Kang, Xiaobo Wan, Xi-Ping Huang, Christian B. Billesbølle, Yongfeng Liu, Tao Che, Ishan Deshpande, Madison Jewell, Elissa A. Fink, Ivan S. Kondratov, Yurii S. Moroz, John J. Irwin, Allan I. Basbaum, Bryan L. Roth, Brian K. Shoichet
Published 2023-12-01