How far can virtual screening take us in drug discovery?

Abstract

Introduction: Virtual screening (VS) has emerged as an important tool in identifying bioactive compounds through computational means, by employing knowledge about the protein target or known bioactive ligands. VS has appeared as an adaptive response to the massive throughput synthesis and screening paradigm as necessity has forced the computational chemistry community to develop tools that screen against any given target and/or property millions or perhaps billions of molecules in short period of time.

Areas covered: This editorial review attempts to catalog most commonly exercised VS methods, available databases for screening, advantages of VS methods along with pitfalls and technical traps with the aim to make VS as one of the most effective tools in drug discovery process. Finally, several case studies are cited where the VS technology has been applied successfully.

Expert opinion: In recent times, many successful examples have been demonstrated in the field of computer-aided VS with the objective of increasing the probability of finding novel hit and lead compounds in terms of cost-effectiveness and commitment in time and material. Despite the inherent limitations, VS is still the best option now available to explore a large chemical space.