Metabolexpert: An Expert System for Predicting Metabolism of Substances

Abstract

An expert system for simulation of the metabolic fate of substances in humans is presented and exemplified by metabolism of chloramphenicol analogues. The system uses first-order logic and automatic theorem-prover to infer qualitative biological data, thus complementing the quantitative world of QSAR. It uses empirical knowledge of chemists involved in metabolism research. By giving estimates of the expected metabolic routes and metabo-lites of an administered subtance, METABOLEXPERT will help to orient researchers whO are not expert in drug metabolism. METABOLEXPERT runs on an IBM AT with 640 Kbyte core memory, a 10 Mbyte hard disk, graphics card and colour monitor.