Fuzzy Adaptive Least Squares and Its Application to Structure‐Activity Studies
作者:
Ikuo Moriguchi,
Shuichi Hirono,
Qian Liu,
Izumi Nakagome,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1992)
卷期:
Volume 11,
issue 3
页码: 325-331
ISSN:0931-8771
年代: 1992
DOI:10.1002/qsar.2660110304
出版商: WILEY‐VCH Verlag
关键词: Activity rating;calmodulin inhibitor;α‐methylene‐γ‐butyrolactone;allergenic property;fuzzy set;membership function;pattern recognition;atomic charge;molecular connectivity
数据来源: WILEY
摘要:
AbstractFuzzy adaptive least squares (FALS91), a pattern recognition method for analyzing structure‐activity rating data to generate QSAR models, has been developed. A novel feature of FALS91 is that the degree to which each sample belongs to its activity class is given using a fuzzy membership function. This paper first describes the algorithm and calculation procedure of FALS91, and then shows its application to the correlation of structure with the activity rating of 31 calmodulin inhibitors and 29 α‐methylene‐γ‐butyrolactones with allergenic activity. Considerably high reliability was shown in both recognition and leave‐one‐out prediction of the FA
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