THE MICROCOMPUTER OASIS SYSTEM FOR PREDICTING THE BIOLOGICAL-ACTIVITY OF CHEMICAL-COMPOUNDS

被引：55

作者：

MEKENYAN, O

KARABUNARLIEV, S

BONCHEV, D

机构：

[1] Higher School of Chemical Technology

来源：

COMPUTERS & CHEMISTRY | 1990年 / 14卷 / 03期

关键词：

D O I：

10.1016/0097-8485(90)80046-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A detailed description is presented of a program pack for calculating the biological activity of chemical compounds (drugs, pesticides, toxic agents, etc.). It is based on the OASIS method recently developed within which molecular structure is presented in a systematic manner by means of a large variety of topological, steric and electronic indices. In calculating the latter a number of quantumchemical methods are adopted. The microcomputer version (IBM-PC-compatible) includes a stepwise preliminary screening of the initial set of molecular descriptors thus diminishing strongly the risk for a chance correlation. The procedure produces the best combined mathematical models and their complete statistical evaluation. Numerical estimates for the program pack work are presented along with examples of its application to several series of biologically active compounds. © 1990.

引用

页码：193 / 200

页数：8

共 61 条

[1] APPROACHES TO CHARGE CALCULATIONS IN MOLECULAR MECHANICS .2. RESONANCE EFFECTS IN CONJUGATED SYSTEMS [J].