Computer‐aided Prediction of Drug Toxicity in High Throughput Screening
M Cronin · Pharmacy and Pharmacology Communications · 1998
High throughput screening has the ability to identify a large number of potential drug candidates in a short length of time. Some of the candidates will be lost due to having an unsatisfactory toxicological profile. Strategies to identify toxicity at an early stage using computer prediction of toxicity are outlined. Two approaches are described, namely, the use of quantitative structure-activity relationships and expert systems to predict toxicity. There are many well developed methodologies in this field, however, there is evidence that some of the predictive models themselves require more refinement and development. qRecommendations for the integration of computer-aided prediction of toxicity with high throughput screening are made.