Over the last few decades, computer-aided drug design has emerged as a powerful
technique playing a crucial role in the development of new drug molecules. Structure-based …

Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

Highlights•AlphaFold models have rigid protein structures.•Advanced deep algorithms fed
relevant data can accurately predict structures.•Algorithmic advances can harness …

The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …

It is generally recognized that drug discovery and development are very time and resources
consuming processes. There is an ever growing effort to apply computational power to the …

Virtual screening emerged as an important tool in our quest to access novel drug like
compounds. There are a wide range of comparable and contrasting methodological …

Pattern recognition, machine learning and artificial intelligence approaches play an
increasingly important role in rational drug design, screening and identification of candidate …

Molecular docking, free energy calculation and molecular dynamics (MD) simulation studies
have been performed, to explore the putative binding modes of 3, 5-diaminoindazoles …

Recognition of regions on the surface of one protein, that are similar to a binding site of
another is crucial for the prediction of molecular interactions and for functional …

Virtual screening is increasingly being used in drug discovery programs with a growing
number of successful applications. Experimental methodologies developed to speed up the …