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

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 …

Recently much effort has been invested in using convolutional neural network (CNN)
models trained on 3D structural images of protein-ligand complexes to distinguish binding …

Cystic fibrosis is a fatal disease caused by mutations in the cystic fibrosis transmembrane
conductance regulator (CFTR). Two main categories of drugs are being developed …

Much of our current understanding of how small-molecule ligands interact with proteins
stems from X-ray crystal structures determined at cryogenic (cryo) temperature. For proteins …

Solvent organization is a key but underexploited contributor to the thermodynamics of
protein–ligand recognition, with implications for ligand discovery, drug resistance, and …

Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …

The fundamental importance of water molecules at drug–protein interfaces is now widely
recognised and a significant feature in structure-based drug design. Experimental methods …

Enrichment of ligands versus property-matched decoys is widely used to test and optimize
docking library screens. However, the unconstrained optimization of enrichment alone can …

Androgen receptor (AR) is the primary target for treating prostate cancer (PCa), which
inevitably progresses due to drug-resistant mutations. Bromodomain-containing protein 4 …