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

Daniel Merk, Francesca Grisoni, Kay Schaller, Lukas Friedrich, Gisbert Schneider

Research output: Contribution to journalComment/Letter to the editorAcademicpeer-review

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.

Original languageEnglish
Pages (from-to)3
Number of pages1
JournalChemistryOpen
Volume8
Issue number1
DOIs
Publication statusPublished - Jan 2019
Externally publishedYes

Bibliographical note

Funding Information:
This research was financially supported by the Swiss National Foundation (grant no. IZSEZ0 177477). D.M. was supported by an ETH Zurich Postdoctoral Fellowship (grant no. 16-2 FEL-07).

Publisher Copyright:
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

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