Computer-aided molecular design with simulated annealing and molecular graphs

被引：23

作者：

Ourique, JE ^{[1
]}

Telles, AS

机构：

[1] Univ Fed Uberlandia, Dept Eng Quim, BR-38400902 Uberlandia, MG, Brazil

[2] Univ Fed Rio de Janeiro, Escola Quim, Rio De Janeiro, Brazil

来源：

COMPUTERS & CHEMICAL ENGINEERING | 1998年 / 22卷

关键词：

D O I：

10.1016/S0098-1354(98)00108-2

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

This work presents a new methodology for computer-aided molecular design (CAMD). The main objective in such problems is the identification of pure substances or mixtures that satisfy a set of values for chemical and physical properties that define an application of interest. The basic features of the proposed technique are the representation of chemical substances by molecular graphs and utilization of simulated annealing algorithm during the search steps. Two CAMD problems which have been solved with the proposed technique are presented. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：S615 / S618

页数：4

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