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 …

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 …

With the advent of make-on-demand commercial libraries, the number of purchasable
compounds available for virtual screening and assay has grown explosively in recent years …

The lipid prostaglandin E2 (PGE2) mediates inflammatory pain by activating G protein-
coupled receptors, including the prostaglandin E2 receptor 4 (EP4R). Nonsteroidal anti …

Structure-based virtual screening methods are, nowadays, one of the key pillars of
computational drug discovery. In recent years, a series of studies have reported docking …

The serotonin transporter (SERT) removes synaptic serotonin and is the target of anti-
depressant drugs. SERT adopts three conformations: outward-open, occluded, and inward …

Structure-based drug discovery is a process for both hit finding and optimization that relies
on a validated three-dimensional model of a target biomolecule, used to rationalize the …

Molecular docking is a pragmatic approach to exploit protein structures for new ligand
discovery, but the growing size of available chemical space is increasingly challenging to …

The use of deep machine learning (ML) in protein structure prediction has made it possible
to easily access a large number of annotated conformations that can potentially compensate …

While large library docking has discovered potent ligands for multiple targets, as the libraries
have grown the hit lists can become dominated by rare artifacts that cheat our scoring …