Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …

Photopharmacology is an attractive approach for achieving targeted drug action with the use
of light. In photopharmacology, molecular photoswitches are introduced into the structure of …

Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further
extends its coverage of medicinally relevant chemical space by addressing limitations in …

Despite intense interest in expanding chemical space, libraries containing hundreds-of-
millions to billions of diverse molecules have remained inaccessible. Here we investigate …

G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in
the human genome and are important therapeutic targets. During the last decade, the …

Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …

Macrolides are among the most widely prescribed broad spectrum antibacterials, particularly
for respiratory infections. It is now recognized that these drugs, in particular azithromycin …

Infection with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a
pandemic worldwide. Currently, however, no effective drug or vaccine is available to treat or …

It is now plausible to dock libraries of 10 million molecules against targets over several days
or weeks. When the molecules screened are commercially available, they may be rapidly …

The prediction of binding modes (BMs) occurring between a small molecule and a target
protein of biological interest has become of great importance for drug development. The …