Prediction of Metabolic Transformations using Cross Venn-ABERS Predictors

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Presenter:Staffan Arvidsson, Ola Spjuth, Lars Carlsson and Paolo Toccaceli
Abstract:Prediction of drug metabolism is an important topic in the drug discovery process, and we here present a study using probabilistic predictions applying Cross Venn-ABERS Predictors (CVAPs) on data for site-of-metabolism. We used a dataset of 73599 biotransformations, applied SMIRKS to define biotransformations of interest and constructed five datasets where chemical structures were represented using signatures descriptors. The results show that CVAP produces well-calibrated predictions for all datasets with good predictive capability, making CVAP an interesting method for further exploration in drug discovery applications.
Venue: Conformal Prediction and Probabilistic Predictions with Applicationsi (COPA) 2017, Stockholm
Date:16 Jun, 2017
Links:Slides on external site