title: Non-congeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: oral bioavailability.
abstract: 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.
authors.affiliation: School of Pharmaceutical Sciences, Kitasato University, Tokyo, Japan.
authors.forename: S
authors.initials: S
authors.lastname: Hirono
authors.forename: I
authors.initials: I
authors.lastname: Nakagome
authors.forename: H
authors.initials: H
authors.lastname: Hirano
authors.forename: Y
authors.initials: Y
authors.lastname: Matsushita
authors.forename: F
authors.initials: F
authors.lastname: Yoshii
authors.forename: I
authors.initials: I
authors.lastname: Moriguchi
mesh_terms: D000284:Administration, Oral; D000328:Adult; D001682:Biological Availability; D005103:Expert Systems; D006801:Humans; D016018:Least-Squares Analysis; D010363:Pattern Recognition, Automated; D010599:Pharmacokinetics; D013329:Structure-Activity Relationship