title: Computational techniques for the prediction of toxicity.
abstract: 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%.
authors.affiliation: SmithKline Beecham Research, The Frythe, Welwyn, Herts. AL6 9AR, UK.
authors.forename: D J
authors.initials: DJ
authors.lastname: Livingstone