4基于配体结构的药物分子设计.pptVIP

基于配体结构的药物分子设计 (Ligand-based drug design，LBDD) QSAR Computer-Aided Drug Design CADD ( Computer - Aided Drug Design ) Indirect Drug Design ( Ligand - based Drug Design ) ( Substrate - based Drug Design ) 2 D - QSAR 1962 Hansch 1964 Free Wilson Pharmacophore 1970 ~ 1990 3 D - QSAR 1 . Distance Geometry ( G . M Crippen , 1979 ) 2 . CoMFA ( R . D Cramer Ⅲ , 1988 ) 3 . CoMSIA ( G . Klebe , 1994 ) Direct Drug ( Receptor - based Drug Design ) ( Structure - based Drug Design ) Known Receptor Unknown Receptor Threading Homology ab initio Docking 1982 Kuntz / Dock 5 . 11 1997 O