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Program of the 14 September 2018

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Dr Luc Patiny
BCH 5121
CH-1015 Lausanne
Tel. : +41 21 693 94 69
Fax. : +41 21 693 93 55

luc.patiny at epfl.ch

Workshop on Chemical Information

14 September 2018 - INM11

11h00 MHFP: A probabilistic molecular fingerprint for big data settings, Daniel Probst (University of Bern)
11h20 RDKit: new 3D descriptors, Guillaume Godin (Firmenich, Geneva)
11h40 NMReDATA: a format and a good practice to exchange NMR parameters associated to chemical structures, Daniem Jeannerat (University of Geneva)
12h00-14h00 Lunch offered by MolMall
14h00 What's important and what's not there? Analyzing sets of compounds from patents, Gregory Landrum (Knime AG, Switzerland)
14h20 (Big) Data analysis using On-line Chemical database and Modelling platform, Igor Tetko (HelmholtzZentrum m√ľnchen, Germany)
14h40 Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery, Nicolas Foloppe (Vernalis, UK)
15h00 Coffee break
15h40 EMDB: a new pure javascript library for mass spectra analysis, Luc Patiny (EPFL).
16h00 Coverage of the disease related proteome targeted by small molecules, Modest Korff (Idorsia, Basel)
16h20 In silico generation of novel, drug-like chemical matter using the LSTM deep neural network, Peter Ertl (Novartis, Basel)
16h20 - 22h00 Aperitif, BBQ and informal discussions offered by MDPI and it's journal "Data".

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