Computational techniques for the prediction of toxicity

Computational methods for the prediction of biological activity have been in use since the early 1960s. The application of these approaches in attempts to predict toxicological endpoints was reported within a few years of the establishment of the techniques, although early work was criticized on a number of grounds. This report reviews three approaches to the prediction of toxicity with examples of each approach. A new commercially available system (APEX) for the identification of pharmacophores (toxicophores) based on the three-dimensional structures of database compounds has been applied to a literature dataset of mutagenicity results. This program achieved a success rate of approximately 75% when trained on a set of 105 compounds; comparable results from other prediction systems, although trained on a much larger dataset, are approximately 85-90%.