CONFIRMATION OF USEFULNESS OF A STRUCTURE CONSTRUCTION PROGRAM BASED ON 3-DIMENSIONAL RECEPTOR STRUCTURE FOR RATIONAL LEAD GENERATION

被引：71

作者：

NISHIBATA, Y ^{[1
]}

ITAI, A ^{[1
]}

机构：

[1] UNIV TOKYO,FAC PHARMACEUT SCI,BUNKYO KU,TOKYO 113,JAPAN

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 1993年 / 36卷 / 20期

关键词：

D O I：

10.1021/jm00072a011

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Skeletal structures very similar to those of four known inhibitors were automatically output from our computer program LEGEND, based on the three-dimensional structure of the active site of the target enzyme, dihydrofolate reductase. Besides them, the program output novel promising structures that are stable intra- and intermolecularly. This result strongly supports the usefulness of this method for rational lead generation. New lead compounds can be obtained, not relying on chance or trial and error, if appropriate structural selection and modification of the output structures are made.

引用

页码：2921 / 2928

页数：8