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 ...
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