BIOPHYSICAL TOOLS FOR STRUCTURE-BASED DRUG DESIGN

被引:8
作者
WENDOLOSKI, JJ
SHEN, J
OLIVA, MT
WEBER, PC
机构
[1] CORNELL UNIV,CTR THEORY,ITHACA,NY 14853
[2] DUPONT MERCK PHARMACEUT CO,WILMINGTON,DE 19880
关键词
MOLECULAR DYNAMICS; STRUCTURE-BASED DRUG DESIGN; X-RAY CRYSTALLOGRAPHY; ACTIVE SITE DOCKING; MOLECULAR MODELING; FREE ENERGY PERTURBATION;
D O I
10.1016/0163-7258(93)90005-X
中图分类号
R9 [药学];
学科分类号
1007 ;
摘要
The emerging understanding of the structural basis of biological function has made possible a new technology of rational drug design. This technology uses a combination of modeling and intensive computational tools, but also relies critically on direct structural methods for verification and to provide direction for new leads. The present work illustrates applications of this technology to ligand design for several model systems, including iterative modeling and crystallographic design of streptavidin ligands, ranking of streptavidin ligands using comparative molecular field analysis and ranking of thermolysin inhibitors using Poisson-Boltzman methods.
引用
收藏
页码:169 / &
相关论文
共 17 条