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Role of computer-aided drug design in modern drug discovery

Title
Role of computer-aided drug design in modern drug discovery
Authors
Macalino, Stephani Joy Y.Gosu, VijayakumarHong, SunhyeChoi, Sun
Ewha Authors
최선
SCOPUS Author ID
최선scopus
Issue Date
2015
Journal Title
ARCHIVES OF PHARMACAL RESEARCH
ISSN
0253-6269JCR Link1976-3786JCR Link
Citation
vol. 38, no. 9, pp. 1686 - 1701
Keywords
Computer-aided drug designVirtual screeningQSARPharmacophore
Publisher
PHARMACEUTICAL SOC KOREA
Indexed
SCIE; SCOPUS; KCI WOS scopus
Abstract
Drug discovery utilizes chemical biology and computational drug design approaches for the efficient identification and optimization of lead compounds. Chemical biology is mostly involved in the elucidation of the biological function of a target and the mechanism of action of a chemical modulator. On the other hand, computer-aided drug design makes use of the structural knowledge of either the target (structure-based) or known ligands with bioactivity (ligand-based) to facilitate the determination of promising candidate drugs. Various virtual screening techniques are now being used by both pharmaceutical companies and academic research groups to reduce the cost and time required for the discovery of a potent drug. Despite the rapid advances in these methods, continuous improvements are critical for future drug discovery tools. Advantages presented by structure-based and ligand-based drug design suggest that their complementary use, as well as their integration with experimental routines, has a powerful impact on rational drug design. In this article, we give an overview of the current computational drug design and their application in integrated rational drug development to aid in the progress of drug discovery research.
DOI
10.1007/s12272-015-0640-5
Appears in Collections:
약학대학 > 약학과 > Journal papers
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