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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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