Using Predicted Bioactivity Profiles to Improve Predictive Modelling

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Published: 2020-05-06

Formatted citation

Norinder U, Spjuth O, Svensson F. Using Predicted Bioactivity Profiles to Improve Predictive Modelling.
Journal of Chemical Information and Modeling. 60, 6, 2830-2837. (2020). DOI: 10.1021/acs.jcim.0c00250


Predictive modeling is a cornerstone in early drug development. Using information for multiple domains or across prediction tasks has the potential to improve the performance of predictive modeling. However, aggregating data often leads to incomplete data matrices that might be limiting for modeling. In line with previous studies, we show that by generating predicted bioactivity profiles, and using these as additional features, prediction accuracy of biological endpoints can be improved. Using conformal prediction, a type of confidence predictor, we present a robust framework for the calculation of these profiles and the evaluation of their impact. We report on the outcomes from several approaches to generate the predicted profiles on 16 datasets in cytotoxicity and bioactivity and show that efficiency is improved the most when including the p-values from conformal prediction as bioactivity profiles.