APPLICATION OF THE MULTIPLE COMPUTER AUTOMATED STRUCTURE EVALUATION METHODOLOGY TO A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF ACIDITY

被引：21

作者：

KLOPMAN, G

FERCU, D

机构：

[1] Department of Chemistry, Case Western Reserve University, Cleveland, Ohio, 44106

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1994年 / 15卷 / 09期

关键词：

D O I：

10.1002/jcc.540150911

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We applied the Multiple Computer Automated Structure Evaluation (Multi-CASE) program to the analysis of the relationship between the structure of 2464 organic acids and their (first) pK(a) values. By using the self-created expert dictionary of molecular attributes pertinent to acidity, the program could make successful a priori prediction of the acidity of new organic compounds. (C) 1994 by John Wiley and Sons, Inc.

引用

页码：1041 / 1050

页数：10

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