bioRxiv preprint doi: https://doi.org/10.1101/2020.05.28.120782; this version posted June 30, 2020. The copyright holder for this preprint (which was not certified by peer review) is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under aCC-BY-NC-ND 4.0 International license. 1 Database for drug metabolism and comparisons, NICEdrug.ch, aids discovery and design 2 3 Authors/affiliation 1 1,2,5 1,3,5 4 Homa MohammadiPeyhani , Anush Chiappino-Pepe , Kiandokht Haddadi , Jasmin 1 1,4 1,* 5 Hafner , Noushin Hadadi , Vassily Hatzimanikatis 6 1 7 Laboratory of Computational Systems Biotechnology, École Polytechnique Fédérale de 8 Lausanne, EPFL, Lausanne, Switzerland 2 9 Present address: Department of Genetics, Harvard Medical School, Boston, Massachusetts, 10 USA 3 11 Present address: Department of Chemical Engineering and Applied Chemistry, University of 12 Toronto, Toronto, Canada 4 13 Present address: Department of Cell Physiology and Metabolism, Université de Genève, 14 Geneva, Switzerland 5 15 These authors contributed equally 16 * 17 Corresponding author: 18 Prof. Vassily Hatzimanikatis 19 Laboratory of Computational Systems Biotechnology (LCSB), École Polytechnique Fédérale de 20 Lausanne (EPFL), CH‐1015 21 Lausanne, Switzerland 22 Email:
[email protected] , Phone: +41 (0)21 693 98 70, Fax: +41 (0)21 693 98 75 23 24 Abstract 25 The discovery of a drug requires over a decade of enormous research and financial 26 investments—and still has a high risk of failure. To reduce this burden, we developed the 27 NICEdrug.ch database, which incorporates 250,000 bio-active molecules, and studied their 28 metabolic targets, fate, and toxicity.