AUTOMATIC LOG P-ESTIMATION BASED ON COMBINED ADDITIVE MODELING METHODS

被引：139

作者：

SUZUKI, T

KUDO, Y

机构：

[1] Department of Chemical Engineering, Tokyo Institute of Technology, Meguro-ku, Tokyo, 152, O-okayama

[2] Department of Information Engineering, Faculty of Engineering, Yamagata University, Yonezawa, Yamagata

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1990年 / 4卷 / 02期

关键词：

Drug design; Group-contribution method; Hydrophobicity; Lipophilicity; Partition coefficient; Property estimation; Structure-property correlation;

D O I：

10.1007/BF00125317

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A program for the automatic estimation of the logarithm of the partition coefficient between 1-octanol and water phases (log P) has been developed as a component of a system entitled CHEMICALC (Combined Handling of Estimation Methods Intended for Completely Automated Log P Calculation). Log P values are calculated based on additive group contributions to log P. Three sets of groups are defined, and their contributions have been derived from the experimental log P values of 1465 molecules. The system divides a structural formula of a compound of interest into the groups whose increments are provided and then calculates its log P value. All processing after structure input is fully automated. This system has been tested for predicting the log P values of 1686 compounds. The accuracy is sufficient for many practical purposes. © 1990 ESCOM Science Publishers B.V.

引用

页码：155 / 198

页数：44

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