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

共 25 条

[11]

KUBINYI H, 1988, PHYSICAL PROPERTY PR, P235

[12] ABSOLUTE PKA CALCULATIONS WITH CONTINUUM DIELECTRIC METHODS [J].

LIM, C ;

BASHFORD, D ;

KARPLUS, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (14) :5610-5620

[13]

LOWRY TH, 1987, MECHANISM THEORY ORG, P259

[14]

Mahler H.R., 1971, BIOL CHEM, V2nd

[15]

MARCH J, 1992, ADV ORG CHEM, P249

[16]

MCCLINTIC JR, 1990, COMPREHENSIVE MED CH, V1, P163

[17]

NEWTON DW, 1989, PRINCIPLES MED CHEM, P861

[18] PREDICTION OF PKA VALUES OF ALKYLPHOSPHONIC ACIDS [J].

OHTA, K .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1992, 65 (09) :2543-2545

[19]

Perrin D. D., 1965, DISSOCIATION CONSTAN

[20]

PERRIN DD, 1993, J COMPUT CHEM, V14, P1460

← 1 2 3 →