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...

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，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