Role of computer-aided drug design in modern drug discovery
College
College of Science
Department/Unit
Chemistry
Document Type
Article
Source Title
Archives of Pharmacal Research
Publication Date
2015
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.
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Digitial Object Identifier (DOI)
DOI 10.1007/s12272-015-0640-5
Recommended Citation
Macalino, S. Y., Gosu, V., Hong, S., & Choi, S. (2015). Role of computer-aided drug design in modern drug discovery. Archives of Pharmacal Research https://doi.org/DOI 10.1007/s12272-015-0640-5
Disciplines
Medicinal-Pharmaceutical Chemistry
Keywords
Drugs—Design; Drugs—Computer-aided design
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