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 …

Drug discovery is adapting to novel technologies such as data science, informatics, and
artificial intelligence (AI) to accelerate effective treatment development while reducing costs …

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 …

Computational techniques, including virtual screening, de novo design, and generative
models, play an increasing role in expediting DMTA cycles for modern molecular discovery …

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 …

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 …

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 …

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 …

Accurate in silico prediction of protein–ligand binding affinity is important in the early stages
of drug discovery. Deep learning-based methods exist but have yet to overtake more …

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 …