Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
M Schuller, et al., Science Advances, 2021
Ligand Strain Energy in Large Library Docking.
S Gu, et al., J. Chem. Inf. Model., 2021
Drug-induced phospholipidosis confounds drug repurposing for SARS-CoV-2.
TA Tummino, et al., Science, 2021
Structures of the σ2 receptor enable docking for bioactive ligand discovery
A Alon, JK Lyu, et al., Nature, 2021
Energy penalties enhance flexible receptor docking in a model cavity.
AS Kamenik, et al., PNAS, 2021
Efficient Exploration of Chemical Space with Docking and Deep Learning.
Y Yang, et al., J. Chem. Theory Comput., 2021
A practical guide to large-scale docking.
BJ Bender, et al., Nature Protocols, 2021
Colloidal Aggregators in Biochemical SARS-CoV-2 Repurposing Screens.
HR O'Donnell, et al., J. Med. Chem., 2021
Structure, function and pharmacology of human itch GPCRs.
C Cao, et al., Nature, 2021
The genesis of computational chemistry & biology at UCSF