The WWW as a Tool to Obtain Molecular Parameters

被引：22

作者：

Tetko, Igor V. ^{[1
,2
]}

机构：

[1] GSF, Inst Bioinformat, D-85764 Neuherberg, Germany

[2] IBPC, Biomed Dept, UA-253660 Kiev, Ukraine

来源：

MINI-REVIEWS IN MEDICINAL CHEMISTRY | 2003年 / 3卷 / 08期

关键词：

on-line tools; Internet; physico-chemical parameters; toxicity; medicinal chemistry; drug design;

D O I：

10.2174/1389557033487638

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

This article analyses molecular property calculation resources available on the Internet. The first section summarizes the on-line database resources that could be useful to search molecular and biological properties of chemicals, and indicates some principal databases with physicochemical, thermochemical, toxicity, cancer and HIV data. The second section overviews popular standalone programs for calculation of molecular descriptors. Some of these programs can be downloaded for free and used as standalone applications for calculation of molecular descriptors. The third section describes on-line tools for the prediction of molecular properties, activities and calculation of molecular descriptors. Analysis of emerging tools that can be useful to developing new on-line servers for the prediction of molecular parameters and properties is also given.

引用

页码：809 / 820

页数：12

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