文章基本信息

标题：Non-congeneric Structure-Pharmacokinetic Property Correlation Studies Using Fuzzy Adaptive Least-Squares : Oral Bioavailability
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作者：Shuichi HIRONO ; Izumi NAKAGOME ; Hiroyuki HIRANO 等
期刊名称：Biological and Pharmaceutical Bulletin
印刷版ISSN：0918-6158
电子版ISSN：1347-5215
出版年度：1994
卷号：17
期号：2
页码：306-309
DOI：10.1248/bpb.17.306
出版社：The Pharmaceutical Society of Japan
摘要：Quantitative relationship between chemical structure and oral bioavailability of 188 non-congeneric organic medicinals were studied to construct an expert system for predicting pharmacokinetic properties of organic chemicals. The compounds studied were classified into three groups : non-aromatics, aromatics, and heteroaromatics. Their oral bioavailability data observed in human adults were allotted into three ratings, and the relationships with chemical structure were analyzed using fuzzy adaptive least-squares. Quantitative relationship models formulated for the three structure groups gave significant information about factors influencing bioavailability, and were statistically reliable in both recognition and leave-one-out prediction despite the diversity and complexity of the structures of the compounds investigated.
关键词：quantitative structure-activity relationship;bioavailability;pharmacokinetic property;prediction;expert system;pattern recognition