Role of computer-aided drug design in modern drug discovery

• Published in: Archives of pharmacal research Vol. 38; no. 9; pp. 1686 - 1701
• Main Authors: Macalino, Stephani Joy Y, Gosu, Vijayakumar, Hong, Sunhye, Choi, Sun
• Format: Journal Article
• Language: English
• Published: Seoul Pharmaceutical Society of Korea 01.09.2015; 대한약학회
• Subjects: Animals; bioinformatics; Computer-Aided Design; cost effectiveness; Drug Design; Drug Discovery - methods; drugs; Humans; ligands; mechanism of action; Medicine; pharmaceutical industry; Pharmaceutical Preparations - chemical synthesis; Pharmaceutical Preparations - metabolism; Pharmacology/Toxicology; Pharmacy; Protein Structure, Secondary; Protein Structure, Tertiary; Quantitative Structure-Activity Relationship; Review; screening; 약학; Computer-aided drug design; Virtual screening; QSAR; Pharmacophore
• ISSN: 0253-6269; 1976-3786; 1976-3786
• DOI: 10.1007/s12272-015-0640-5

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.