title: Role of computer-aided drug design in modern drug discovery.
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.
authors.affiliation: National Leading Research Laboratory of Molecular Modeling and Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, and Global Top 5 Research Program, Ewha Womans University, Seoul, 120-750, Korea.
authors.forename: Stephani Joy Y
authors.initials: SJ
authors.lastname: Macalino
authors.affiliation: National Leading Research Laboratory of Molecular Modeling and Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, and Global Top 5 Research Program, Ewha Womans University, Seoul, 120-750, Korea.
authors.forename: Vijayakumar
authors.initials: V
authors.lastname: Gosu
authors.affiliation: National Leading Research Laboratory of Molecular Modeling and Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, and Global Top 5 Research Program, Ewha Womans University, Seoul, 120-750, Korea.
authors.forename: Sunhye
authors.initials: S
authors.lastname: Hong
authors.affiliation: National Leading Research Laboratory of Molecular Modeling and Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, and Global Top 5 Research Program, Ewha Womans University, Seoul, 120-750, Korea. sunchoi@ewha.ac.kr.
authors.forename: Sun
authors.initials: S
authors.lastname: Choi
mesh_terms: D000818:Animals; D017076:Computer-Aided Design; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D004364:Pharmaceutical Preparations / Q000138:chemical synthesis* / Q000378:metabolism; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations
keywords: Computer-aided drug design; Pharmacophore; QSAR; Virtual screening