Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning

Abstract

Invited for this month's cover picture is the group of Prof. Dr. Gisbert Schneider from the Swiss Federal Institute of Technology (ETH) Zurich (Switzerland). The cover picture illustrates the application of machine-learning methods to expand the chemical space of farnesoid X receptor (FXR)-targeting small molecules, by employing an ensemble of three complementary machine-learning approaches (counter-propagation artificial neural network, k-nearest neighbor learner, and three-dimensional pharmacophore model). Read the full text of their Full Paper at 10.1002/open.201800156.