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)
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，
– 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
计算机辅助药物设计 fda 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...
