Computer Prediction of Possible Toxic Action from Chemical Structure; The DEREK System

Abstract

1 The development of DEREK, a computer-based expert system (derived from the LHASA chemical synthesis design program) for the qualitative prediction of possible toxic action of compounds on the basis of their chemical structure is described. 2 The system is able to perceive chemical sub-structures within molecules and relate these to a rulebase linking the sub-structures with likely types of toxicity. 3 Structures can be drawn in directly at a computer graphics terminal or retrieved automatically from a suitable in-house database. 4 The system is intended to aid the selection of compounds based on toxicological considerations, or separately to indicate specific toxicological properties to be tested for early in the evaluation of a compound, so saving time, money and some laboratory animals and resources.