About the Authors
- Quan Wang
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Affiliation Frankfurt Institute for Advanced Studies (FIAS), Goethe University, Frankfurt, Germany
- Kerstin Birod
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Affiliation Institute for Clinical Pharmacology, Goethe University, Frankfurt, Germany
- Carlo Angioni
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Affiliation Institute for Clinical Pharmacology, Goethe University, Frankfurt, Germany
- Sabine Grösch
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Affiliation Institute for Clinical Pharmacology, Goethe University, Frankfurt, Germany
- Tim Geppert
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Affiliation Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH), Zürich, Switzerland
- Petra Schneider
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Affiliation Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH), Zürich, Switzerland
- Matthias Rupp
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Contributed equally to this work with: Matthias Rupp, Gisbert Schneider
Current address: Institute for Pure and Applied Mathematics (IPAM), University of California, Los Angeles, Los Angeles, California, United States of America
Affiliation Machine Learning Group, Technical University, Berlin, Germany
- Gisbert Schneider
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Contributed equally to this work with: Matthias Rupp, Gisbert Schneider
* E-mail: gisbert.schneider@pharma.ethz.ch
Affiliation Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH), Zürich, Switzerland
Competing Interests
The authors received an academic MOE software license from Chemical Computing Group Inc., Montreal, Canada. There are no patents, products in development or marketed products to declare. This does not alter the authors' adherence to all the PLoS ONE policies on sharing data and materials, as detailed online in the guide for authors.
Author Contributions
Conceived and designed the experiments: QW SG MR GS. Performed the experiments: QW KB CA TG MR GS. Analyzed the data: QW SG PS MR GS. Contributed reagents/materials/analysis tools: PS SG. Wrote the paper: QW MR GS.