FUZZY ADAPTIVE LEAST-SQUARES AND ITS USE IN QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS

被引：17

作者：

MORIGUCHI, I

HIRONO, S

LIU, Q

MATSUSHITA, Y

NAKAGAWA, T

机构：

[1] School Of Pharmaceutical Sciences, Kitasato University, Tokyo 108, 5-9-1 Shirokane, Minato-ku

来源：

CHEMICAL & PHARMACEUTICAL BULLETIN | 1990年 / 38卷 / 12期

关键词：

FUZZY SET; ADAPTIVE LEAST SQUARES; ACTIVITY RATING DISCRIMINATION; PATTERN RECOGNITION; QSAR; MITOMYCIN; VASOPRESSIN ANTAGONIST;

D O I：

10.1248/cpb.38.3373

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Fuzzy adaptive least squares (FALS), a pattern recognition method designed to correlate molecular structure with activity rating, has been developed. A novel feature of FALS is that the degree to which each sample belongs to an activity class is given using a membership function. The algorithm involves an iterative modification of forcing factors to maximize the sum of the membership function values over all samples. This paper first describes the method and calculation procedure of FALS89 (1989 version of FALS), and then shows its application to the correlation of structure with a potency rating of anticarcinogenic mitomycin derivatives and arginine-vasopressin antagonists. FALS89 applied to these samples showed considerably high reliability in both recognition and leave-one-out prediction.

引用

页码：3373 / 3379

页数：7

共 26 条

[11] POTENT ANTAGONISTS OF THE ANTI-DIURETIC RESPONSES TO ARGININE-VASOPRESSIN BASED ON MODIFICATIONS OF [1-(BETA-MERCAPTO-BETA,BETA-CYCLOPENTAMETHYLENEPROPIONIC ACID),2-D-PHENYLALANINE,4-VALINE]ARGININE-VASOPRESSIN AT POSITION-4 [J].