A METHOD FOR AUTOMATIC-GENERATION OF NOVEL CHEMICAL STRUCTURES AND ITS POTENTIAL APPLICATIONS TO DRUG DISCOVERY

被引：22

作者：

NILAKANTAN, R

BAUMAN, N

VENKATARAGHAVAN, R

机构：

[1] Medical Research Division, Lederle Laboratories, Pearl River

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1991年 / 31卷 / 04期

关键词：

D O I：

10.1021/ci00004a016

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A novel method for generation of chemical structures of potential pharmaceutical interest is presented. Structures are generated by random combination of known fragments and selected by statistical topological techniques. The power of the method lies in the great profusion of candidates generated together with the extremely high selectivity imposed by the techniques of selection.

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页码：527 / 530

页数：4

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