Drug target prediction using chem- and bioinformatics

The biological pre-validation of natural products (NPs) and their underlying frameworks ensures an unrivaled source of inspiration for chemical probe and drug design. However, the poor knowledge of their drug target counterparts critically hinders the broader exploration of NPs in chemical biology and molecular medicine. Cutting-edge algorithms now provide powerful means for the target deconvolution of phenotypic screen hits and generate motivated research hypotheses. Herein, we present recent progress in artificial intelligence applied to target identification that may accelerate future NP-inspired molecular medicine.