NONCONGENERIC STRUCTURE PHARMACOKINETIC PROPERTY CORRELATION STUDIES USING FUZZY ADAPTIVE LEAST-SQUARES - ORAL BIOAVAILABILITY

Quantitative relationship between chemical structure and oral bioavail ability of 188 non-congeneric organic medicinals were studied to const ruct an expert system for predicting pharmacokinetic properties of org anic chemicals. The compounds studied were classified into three group s: non-aromatics, aromatics, and heteroaromatics. Their oral bioavaila bility data observed in human adults were allotted into three ratings, and the relationships with chemical structure were analyzed using fuz zy adaptive least-squares. Quantitative relationship models formulated for the three structure groups gave significant information about fac tors influencing bioavailability, and were statistically reliable in b oth recognition and leave-one-out prediction despite the diversity and complexity of the structures of the compounds investigated.