Non-congeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: oral bioavailability.
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.
Hirono
S
S
School of Pharmaceutical Sciences, Kitasato University, Tokyo, Japan.
Nakagome
I
I
Hirano
H
H
Matsushita
Y
Y
Yoshii
F
F
Moriguchi
I
I
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