Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

Blockade of the serotonin 5-HT 2A G protein-coupled receptor (5-HT 2A R) is a fundamental
pharmacological characteristic of numerous antipsychotic medications, which are FDA …

Because nonopioid analgesics are much sought after, we computationally docked more
than 301 million virtual molecules against a validated pain target, the α2A-adrenergic …

Purchasable chemical space has grown rapidly into the tens of billions of molecules,
providing unprecedented opportunities for ligand discovery but straining the tools that might …

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

Abstract Structure-based drug design (SBDD) aims to discover drug candidates by finding
molecules (ligands) that bind tightly to a disease-related protein (targets), which is the …

Taste peptides, as an important component of protein-rich foodstuffs, potentiate the nutrition
and taste of food. Thereinto, umami-and bitter-taste peptides have been ex tensively …

The sigma 2 receptor (σ2R) was described pharmacologically more than three decades ago,
but its molecular identity remained obscure until recently when it was identified as …

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 …

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 …