Structure based virtual screening to discover putative drug candidates: Necessary considerations and successful case studies

• Published in: Methods (San Diego, Calif.) Calif.), 2015-01, Vol.71, p.135-145
• Main Authors: Danishuddin, Mohd, Khan, Asad U.
• Format: Article
• Language: English
• Subjects: Chemical databases; Computer Simulation; Databases, Chemical; Docking; Drug Discovery - methods; Drug Discovery - trends; Drug Evaluation, Preclinical - methods; Scoring function; Target preparation; Virtual screening
• ISSN: 1046-2023; 1095-9130
• DOI: 10.1016/j.ymeth.2014.10.019

Drug discovery faces daunting challenges in the current economic situation, which is further exacerbated by resistance against a large group of available drugs. Development of a new drug with traditional approaches generally takes 12–15years and may cost over $800 millions. Therefore, inexpensive and fast alternatives are required for new drug discovery. Various in silico approaches have shown potential for screening chemical databases against the desired biological targets for the development of new potential leads. Among them, the number of publications on structure based virtual screening has been rapidly mounting in recent years. This increase has led a need to evaluate and compare the performance of different virtual screening methodologies. In the present article, we describe some of the work and addresses the important issues for successful structure-based virtual screening. Moreover, few recent case studies are also discussed, where the virtual screening approaches have been applied successfully in designing putative drug candidates.