PredAOT: a computational framework for prediction of acute oral toxicity based on multiple random forest models.

Background: Acute oral toxicity of drug candidates can lead to drug development failure; thus, predicting the acute oral toxicity of small compounds is important for successful drug development. However, evaluation of the acute oral toxicity of small compounds considered in the early stages of drug discovery is limited because of cost and time. Here, we developed a computational framework, PredAOT, that predicts the acute oral toxicity of small compounds in mice and rats.

Methods: PredAOT is based on multiple random forest models for the accurate prediction of acute oral toxicity. A total of 6226 and 6238 compounds evaluated in mice and rats, respectively, were used to train the models.

Results: PredAOT has the advantage of predicting acute oral toxicity in mice and rats simultaneously, and its prediction performance is similar to or better than that of existing tools.

Conclusion: PredAOT will be a useful tool for the quick and accurate prediction of the acute oral toxicity of small compounds in mice and rats during drug development.