Workshop 2015

11 September 2015 – AAC014

11h20 Visualization of the RCSB Protein Data Bank in Molecular Shape Space, Xian Jin (Bern University)
11h40 Reaction database, Christian Rufener (Actelion, Basel)
12h00-14h00 Lunch offered by MolMall
14h00 Rdkitjs: rdkit meets Javascript , Guillaume Godin (Firmenich, Geneva)
14h20 Towards a universal map of drug-relevant space, Dragos Horvath (Université de Strasbourg)
14h40 Towards in silico lead discovery by integrating chemical synthesis with logic-based screening, Michael Sternberg (Imperial College London)
15h00 Coffee break
15h40 Workflow for advanced high resolution mass spectra analysis, Luc Patiny (EPFL).
16h00 Prediction of natural product-likeness score with RDKit, Peter Ertl (Novartis, Basel)
16h20 – 22h00 Aperitif, BBQ and informal discussions