Document Detail

How far can virtual screening take us in drug discovery?
MedLine Citation:
PMID:  23330660     Owner:  NLM     Status:  MEDLINE    
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.
Supratik Kar; Kunal Roy
Publication Detail:
Type:  Editorial; Research Support, Non-U.S. Gov't; Review     Date:  2013-01-21
Journal Detail:
Title:  Expert opinion on drug discovery     Volume:  8     ISSN:  1746-045X     ISO Abbreviation:  Expert Opin Drug Discov     Publication Date:  2013 Mar 
Date Detail:
Created Date:  2013-02-22     Completed Date:  2013-08-06     Revised Date:  2013-11-06    
Medline Journal Info:
Nlm Unique ID:  101295755     Medline TA:  Expert Opin Drug Discov     Country:  England    
Other Details:
Languages:  eng     Pagination:  245-61     Citation Subset:  IM    
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MeSH Terms
Computer-Aided Design
Databases, Factual
Drug Discovery / methods*
Small Molecule Libraries
Reg. No./Substance:
0/Small Molecule Libraries

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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