title: Virtual screening strategies: recent advances in the identification and design of anti-cancer agents.
abstract: Virtual screening (VS) is a well-established technique, which is now routinely employed in computer aided drug designing process. VS can be broadly classified into two categories, i.e., ligand-based and structure-based approach. In recent years, VS has emerged as a time saving and cost effective technique, capable of screening millions of compounds in a user friendly manner. In the area of cancer drug design, VS methods have been widely used and helped in identifying novel molecules as potential anti-cancer agents. Both ligand-based VS (LBVS) structure-based VS (SBVS) methods have been highly useful in the identification of a number of potential anti-cancer agents exhibiting activities in nanomolar range. In tune with the rapid progress in the enhancement of computational power, VS has witnessed significant change in terms of speed and hit rate and in future it is expected that VS will be a preferential alternative to high throughput screening (HTS). This review, discusses recent trends and contribution of VS in the area of anti-cancer drug discovery.
authors.affiliation: Molecular & Structural Biology Division, CSIR-Central Drug Research Institute, Lucknow, India.
authors.forename: Vikash
authors.initials: V
authors.lastname: Kumar
authors.affiliation: Molecular & Structural Biology Division, CSIR-Central Drug Research Institute, Lucknow, India.
authors.forename: Shagun
authors.initials: S
authors.lastname: Krishna
authors.affiliation: Molecular & Structural Biology Division, CSIR-Central Drug Research Institute, Lucknow, India; Academy of Scientific and Innovative Research, New Delhi, India. Electronic address: imsiddiqi@yahoo.com.
authors.forename: Mohammad Imran
authors.initials: MI
authors.lastname: Siddiqi
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D003198:Computer Simulation; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods; D004353:Drug Evaluation, Preclinical / Q000379:methods*
chemical_list: D000970:Antineoplastic Agents
keywords: Anti-cancer agents; Molecular docking; Pharmacophore; Virtual screening