Visualization and virtual screening in molecular property spaces. - Alexander Klenner; Michael Reutlinger; Gisbert Schneider (J. Cheminformatics, 2011)

Rationalizing Tight Ligand Binding through Cooperative Interaction Networks. - Bernd Kuhn; Julian E. Fuchs; Michael Reutlinger; Martin Stahl; Neil R. Taylor (J. Chem. Inf. Model., 2011)

Go with the flow: de-orphaning focused combinatorial libraries. - Michael Reutlinger; Tiago Rodrigues; Petra Schneider; Gisbert Schneider (J. Cheminformatics, 2014)

Machine Learning Estimates of Natural Product Conformational Energies. - Matthias Rupp; Matthias R. Bauer; Rainer Wilcken; Andreas Lange; Michael Reutlinger; Frank M. Boeckler; Gisbert Schneider (PLoS Comput. Biol., 2014)

Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces. - Fabio Broccatelli; Richard Trager; Michael Reutlinger; George Karypis; Mufei Li (CoRR, 2021)

A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. - Andreas Tosstorff; Markus G. Rudolph; Jason C. Cole; Michael Reutlinger; Christian Kramer; Hervé Schaffhauser; Agnès Nilly; Alexander Flohr; Bernd Kuhn (J. Comput. Aided Mol. Des., 2022)

Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions. - Leo Klarner; Tim G. J. Rudner; Michael Reutlinger; Torsten Schindler; Garrett M. Morris; Charlotte M. Deane; Yee Whye Teh (ICML, 2023)