Computer Aided Drug Design 上海交通大学生物 （计算机辅助药物设计上海交通大学生物）.pdf

Computer Aided Drug Design Qin Xu Contact • 4-221 Life Science Building • Email: xuqin523@ • Tel:O) • Website: /~qinxu/teaching.htm Readings • 分子模拟与计算机辅助药物设计 – 魏冬青等编著，上海交通大学出版社 • 计算机辅助药物分子设计 – 徐筱杰等编著，化学工业出版社 • 计算机辅助药物设计导论 – 叶德泳著,化学工业出版社 • Others – Textbook of Drug Design and Discovery, Third Edition, by Povl Krogsgaard-Larsen, published by Oxford University Press – Computational Medicinal Chemistry for Drug Discovery，by Patrick Bultinck, et. al，published by Marcel Dekker，2003 – Molecular Modeling for Beginners，by Alan Hinchliffe，published by John Wiley and Sons，2002 Outline • Introduction and Case Study • Drug Targets – Sequence analysis – Protein structure prediction – Molecular simulation • Drug Design – Combinatorial library – De novo Drug Design – Pharmacophore – QSAR • Molecular Docking What is a drug? • Defined composition with a pharmacological effect • Regulated by the Food and Drug Administration (FDA) • Most drugs are small molecules, and the interactions they make with proteins determine their effects, and toxicity, to the human body Sources of Drugs • Small Molecules – Natural products • fermentation broths(发酵液） • plant extracts • animal fluids (e.g., snake venoms蛇毒) – Synthetic Medicinal Chemicals • Project medicinal chemistry derived • Combinatorial chemistry derived • Biologicals – Natural products (isolation) – Recombinant products – Chimeric or novel recombinant products Drug Discovery and Drug Development • Drug Discovery