Workshop 2014

12 September 2014 – INM.200

10h40 GC/MS identification in a Browser, Guillaume Godin (Firmenich, Geneva)
11h00 Slice based data store, Michaël Zasso (EPFL, Lausanne)
11h20 Chemigenomics – is it more than inductive transfer?, Dragos Horvath (Université de Strasbourg)
11h40 Chemical Data Visualization and Analysis with Incremental GTM: Big Data Challenge, Héléna Gaspar (Université de Strasbourg)
12h00-14h00 Lunch offered by MolMall
14h00 In silico identification of bioisosteric substituents, linkers and scaffolds for medicinal chemists, Peter Ertl (Novartis, Basel)
14h20 INDDEx – logic-based ligand screening for scaffold hopping, Michael J E Sternberg (Imperial College London)
14h40 MDPI Price presentations
jsGraphs and jsNMR – Advanced Scientific Charting (, Norman Pellet (EPFL, Lausanne)
ChEMBL Beaker: A lightweight web framework providing robust and extensible cheminformatics services, George Papadatos (European Bioinformatics Institute, Cambridge)
myChEMBL: a virtual machine implementation of open data and cheminformatics tools (European Bioinformatics Institute, Cambridge)
15h10 Coffee break
15h40 Interactive tools for visualisation and virtual screening of large compound databases, Jean-Louis Reymond (University of Bern)
16h00 Sub-pharmacophore models as seeds in drug discovery, Modest Korff (Actelion, Basel)
16h20 2D scaling with rubber bands and descriptors, Thomas Sander (Actelion, Basel)
16h40 LUCID: supervised multidimensional optimization of drugs using Matched Molecular Pairs, Gregori Gerebtzoff (Roche, Basel)
  Aperitif and dinner