CONTEXT DESCRIPTION IN SYNTHESIS PLANNING

被引：8

作者：

MOLL, R

机构：

[1] CASAF Gesellschaft für Computerchemie mbH, D-04318 Leipzig

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 01期

关键词：

D O I：

10.1021/ci00017a014

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

One of the main problems of computer-assisted synthesis planning is in which manner chemical knowledge can be used. The new program TRESOR is based on the synthon approach. For evaluation of synthesis steps a system of ''context descriptions'' in the form of ''atom keys'' is presented. They describe the influences of bonds and neighbor atoms to reaction centers and comprise information in three levels about hybridization, partial charges, free electron pairs, empty orbitals, ect.

引用

页码：117 / 119

页数：3

共 12 条

[1]

COREY EJ, 1992, RECL TRAV CHIM PAY B, V111, P304

[2] SYNTHESIS OF N-PHOSPHORYLATED SULFINYL COMPOUNDS AND REACTIONS WITH VARIOUS DIENES [J].