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�…

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�…

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�…

Neuropathic pain can result from injury to, or disease of the nervous system. It is notoriously
difficult to treat. Peripheral nerve injury promotes Schwann cell activation and invasion of�…

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�…