Target-based drug discovery is the dominant paradigm of drug discovery; however, a
comprehensive evaluation of its real-world efficiency is lacking. Here, a manual systematic …

Structure-based virtual screening (SBVS), also known as molecular docking, has been
increasingly applied to discover small-molecule ligands based on the protein structures in …

Recently,'tangible'virtual libraries have made billions of molecules readily available.
Prioritizing these molecules for synthesis and testing demands computational approaches …

Despite the increasing number of GPCR structures and recent advances in peptide design,
the development of efficient technologies allowing rational design of high-affinity peptide …

Artificial intelligence is revolutionizing protein structure prediction, providing unprecedented
opportunities for drug design. To assess the potential impact on ligand discovery, we …

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

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 …

Positive allosteric modulator (PAM) drugs enhance the activation of the calcium-sensing
receptor (CaSR) and suppress parathyroid hormone (PTH) secretion. Unfortunately, these …

Recent efforts to synthetically expand drug‐like chemical libraries have led to the
emergence of unprecedently large virtual databases. This surge of make‐on‐demand …

Introduction The size and complexity of virtual screening libraries in drug discovery have
skyrocketed in recent years, reaching up to multiple billions of accessible compounds …