Fuzzy Adaptive Least Squares and Its Application to Structure‐Activity Studies

Fuzzy 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 FALS91 analyses.

[1]  S. Hirono,et al.  Fuzzy adaptive least squares and its use in quantitative structure-activity relationships. , 1990, Chemical & pharmaceutical bulletin.

[2]  S. Hirono,et al.  Quantitative structure-activity relationships for calmodulin inhibitors. , 1990, Chemical & pharmaceutical bulletin.

[3]  E. Jaeger,et al.  Computer-assisted structure-activity relationship analysis: pattern recognition studies on hypolipidemic arylpropionic acid derivatives , 1988 .

[4]  Terry R. Stouch,et al.  Computer-assisted studies of molecular structure biological activity relationships , 1985, J. Chem. Inf. Comput. Sci..

[5]  P. Jurs,et al.  Computer-assisted studies of structure-activity relationships of N-nitroso compounds using pattern recognition. , 1982, Journal of medicinal chemistry.

[6]  Katsuichiro Komatsu,et al.  Pattern recognition for the study of structure—activity relationships , 1981 .

[7]  G. Schlewer,et al.  Synthesis of alpha-methylene-gamma-butyrolactones: a structure-activity relationship study of their allergenic power. , 1980, Journal of medicinal chemistry.

[8]  I. Moriguchi,et al.  Adaptive least-squares method applied to structure--activity correlation of hypotensive N-alkyl-N''-cyano-N'-pyridylguanidines. , 1980, Journal of medicinal chemistry.

[9]  A. J. Stuper,et al.  Structure-activity studies of barbiturates using pattern recognition techniques. , 1978, Journal of pharmaceutical sciences.

[10]  I. Moriguchi,et al.  Adaptive least-squares classification applied to structure-activity correlation of antitumor mitomycin derivatives. , 1977, Chemical & pharmaceutical bulletin.