Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

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 …

Computational drug discovery methods provide valuable insights into the understanding of
protein–ligand interaction systems in a virtual manner. Molecular docking and …

Rational drug design for G protein-coupled receptors (GPCRs) is limited by the small
number of available atomic resolution structures. We assessed the use of homology …

Abstract The Pathogen Box is a 400‐strong collection of drug‐like compounds, selected for
their potential against several of the world's most important neglected tropical diseases …

The determination of G protein-coupled receptor (GPCR) structures at atomic resolution has
improved understanding of cellular signaling and will accelerate the development of new …

Abstract Matrix Metalloproteinase 9 (MMP9) is one of the many zinc-dependent
endopeptidases found in the body, which is also involved in delaying wound healing by …

Docking is one of the most important steps in virtual screening pipelines, and it is an
established method for examining potential interactions between ligands and receptors …

Highlights•Interaction fingerprints (IFP) have been effectively used for GPCR ligand
screening.•Machine learning enables IFP and bioactivity data integration.•Binding site …

The spectacular advances in G-protein-coupled receptor (GPCR) structure determination
have opened up new possibilities for structure-based GPCR ligand discovery. The structure …