How far can virtual screening take us in drug discovery?
- 21 January 2013
- journal article
- Published by Informa Healthcare in Expert Opinion on Drug Discovery
- Vol. 8 (3), 245-261
- https://doi.org/10.1517/17460441.2013.761204
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.Keywords
This publication has 14 references indexed in Scilit:
- Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric ReviewThe AAPS Journal, 2012
- State-of-the-art in ligand-based virtual screeningDrug Discovery Today, 2011
- Optimal assignment methods for ligand-based virtual screeningJournal of Cheminformatics, 2009
- Pharmacophore-Based Virtual ScreeningCurrent Medicinal Chemistry, 2008
- Virtual Screening in Drug Discovery - A Computational PerspectiveCurrent Protein & Peptide Science, 2007
- Advances in virtual screeningDrug Discovery Today: Technologies, 2006
- Virtual screening of chemical librariesNature, 2004
- Integration of virtual and high-throughput screeningNature Reviews Drug Discovery, 2002
- Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular ReceptorsAngewandte Chemie-International Edition, 2002
- Virtual screening and fast automated docking methodsDrug Discovery Today, 2002