September 14, 2018
We are pleased to invite you to our sixth “Lausanne Workshop on Chemical Information”. The goal of this workshop is to put together people interested in Chemical Information in order to share ideas and future perspectives in this field. We hope that leaving this workshop everybody will have learn something and will be in hurry to implement or develop new ideas that hopefully will be presented in the future.
Organizing comittee :
- Peter Ertl (Novartis, Basel)
- Thomas Mueller (Novartis, Basel)
- Thomas Sander (Actelion, Basel)
- Christian Rufener (Actelion, Basel)
- Igor Tetko (Institute for Bioinformatics, Germany)
- Reiner Dieden (Belgium)
- Damiano Banfi (EPFL, Lausanne)
- Luc Patiny (EPFL, Lausanne)
Programme:
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 münchen, 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”. |
Previous workshops: