Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …

Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …

Cannabis elicits its mood-enhancing and analgesic effects through the cannabinoid receptor
1 (CB1), a G protein-coupled receptor (GPCR) that signals primarily through the adenylyl …

Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …

Family C G-protein-coupled receptors (GPCRs) operate as obligate dimers with extracellular
domains that recognize small ligands, leading to G-protein activation on the transmembrane …

Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …

The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and
cost-efficient lead discovery and optimization. The application of rational, structure-based …

It is now plausible to dock libraries of 10 million molecules against targets over several days
or weeks. When the molecules screened are commercially available, they may be rapidly …

Modern day drug discovery is extremely expensive and time consuming. Although
computational approaches help accelerate and decrease the cost of drug discovery, existing …