Using Predicted Bioactivity Profiles to Improve Predictive Modeling

J Chem Inf Model. 2020 Jun 22;60(6):2830-2837. doi: 10.1021/acs.jcim.0c00250. Epub 2020 May 15.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Molecular Conformation*