Molecular docking is a structure-based computational method that generates the binding
pose and affinity between ligands and targets. There are many powerful docking programs …

With the advent of make-on-demand commercial libraries, the number of purchasable
compounds available for virtual screening and assay has grown explosively in recent years …

Background: In the last few years, in silico tools, including drug repurposing coupled with
structure-based virtual screening, have been extensively employed to look for anti-COVID …

Virtual screening of large-scale chemical libraries has become increasingly useful for
identifying high-quality candidates for drug discovery. While it is possible to exhaustively …

The advent of ultra-large libraries of drug-like compounds has significantly broadened the
possibilities in structure-based virtual screening, accelerating the discovery and optimization …

Recent advancements in artificial intelligence such as AlphaFold, have enabled more
accurate prediction of protein three-dimensional structure from amino acid sequences. This …