Epigenetic Target Fishing with Accurate Machine Learning Models

Epigenetic targets are of significant importance in drug discovery research, as demonstrated by the eight approved epigenetic drugs for treatment cancer and increasing availability chemogenomic data related to epigenetics. This represents many structure-activity relationships that have not been exploited thus far develop predictive models support medicinal chemistry efforts. Herein, we report first large-scale study 26 318 compounds with a quantitative measure biological activity 55 protein activity. We built high accuracy small molecules' target profiling through systematic comparison machine learning trained on different molecular fingerprints. The were thoroughly validated, showing mean precisions up 0.952 prediction task. Our results indicate reported herein considerable potential identify molecules Therefore, our implemented freely accessible web application.