Program


    Strasbourg Summer School - Strasbourg, France, 23-27 June 2014

    Monday 23 June

    9:00 - 17:00 Preconference session “Introduction into Chemoinformatics” Materials
    18:00 - 18:10 Opening
    18:10 - 19:10 G. Schneider (ETH, Zürich, Switzerland) Opening lecture : Generating bioactive molecules de novo abstract slides
    19:15 - 21:00 Welcome Party

    Tuesday 24 June

    9:00 - 9:40 J. Gasteiger (University of Erlangen, Germany) Solved and unsolved problems in Chemoinformatics abstract slides
    9:40-10:20 P. Willett (University of Sheffield, UK) The calculation of molecular similarity : principles and practice abstract slides
    10:20-10:40 coffee break
    10:40-11:20 J. Bajorath (University of Bonn, Germany) Exploring activity cliffs from a chemoinformatics perspective abstract slides
    11:20-12:00 R. Glen (University of Cambridge, UK) Metabolism : Investigating and predicting how biology changes molecules and their properties abstract slides
    12:00-14:00 Lunch
    14:00-14:20 Gunter Stahl (OpenEye) Ligand-based Virtual Screening using shape and chemical features abstract slides
    14:20-14:40 Marcus Gastreich (BioSolveIT GmbH) Real-Time & Entropy-Aware Lead Optimization abstract slides
    14:40-15:00 David Rinaldo (Schrödinger GmbH) [Boosting virtual screening enrichments using data fusion : Coalescing 2D fingerprints, shape, and docking abstract slides
    15:00-17:00 A. Hart, A. Kos Tutorial 1 - Data Selection and Treatment with KNIME
    17:00 - 19:00 Poster session Beer & Bretzel

    Wednesday 25 June

    9:00 - 9:40 J. Overington (EMBL-EBI, Cambridge, UK) [ChEMBL and SureChEMBL - Open Resources for Chemoinformatics and Drug Discovery abstract slides
    9:40-12:00 A. Tropsha (University of North Carolina, USA) [The use of biological descriptors of chemical compounds to enrich traditional chemoinformatics applications abstract slides
    10:20-10:40 coffee break
    10:40-11:20 G. Cruciani (Università degli Studi di Perugia, Italy) BioGPS : the music of chemo and bio informatics valzer abstract slides
    11:20-12:00 M. Rarey (University of Hamburg, Germany) Protein Structures : Closing the Gap from PDB to Modeling Input abstract slides
    12:00-14:00 Lunch
    14:00-14:20 Alexandre Borrel (Univ. Helsinki, Finland) Druggability prediction performances related to different pocket estimations
    14:20-14:40 Matthieu Montes (CNAM, France) Udock, the Interactive Docking Entertainment System
    14:40-15:00 Milan Voršilák (Inst. Chem. Tech., Czech Republic) Scaffold analysis of environmental and drug discovery databases
    15:00-17:00 G. Marcou, D. Horvath Tutorial 2 - QSAR modeling of compounds profiling
    18:30-20:00 Assemblé Générale de Société Française de Chemoinformatique

    Thursday 26 June

    9:00 - 9:40 N. Brown (Institute of Cancer Research, London, UK) Bioisosteres and Scaffold Hopping in Medicinal Chemistry abstract slides
    9:40-10:20 A. Cherkasov (Vancouver Prostate Centre, Vancouver, Canada) [Targeting protein interaction sites on network-hub proteins as an effective strategy to combat drug resistance abstract slides
    10:20-10:40 coffee break
    10:40-11:20 C. Sotriffer (University of Wuerzburg, Germany) Empirical scoring functions for docking and virtual screening : Fundamentals, challenges and trends abstract slides
    11:20-12:00 Gerhard Wolber (Free Univ. Berlin, Germany) 3D Pharmacophore Perception and Screening Algorithms : Challenges and Pitfalls abstract slides
    12:00-14:00 Lunch
    14:00-16:00 E. Kellenberger Tutorial 3 - Compounds profiling : shape analysis of binding sites and pharmacophore modeling
    16:00 - 19:00 Cultural Program
    19:00 Conference Dinner

    Friday 27 June

    9:00 - 9:40 B. Villoutreix (University Paris-Diderot, France) [Small molecule protein-protein interaction modulators : challenges and opportunities for drug discovery abstract slides
    9:40-10:20 Igor Baskin (Lomonosov University of Moscow) [Machine-learning method in property predictions : Quo Vadis ? abstract slides
    10:20-10:40 coffee break
    10:40-11:20 W. Warr (Wendy Warr & Associates, UK) [Chemical reactions : databases, computer-aided synthesis design, and reaction prediction abstract slides
    11:20-12:00 J.-M. Lehn (University of Strasbourg, 1987 Nobel Laureate in Chemistry) Perspectives in Chemistry : From Supramolecular Chemistry towards Adaptative Chemistry abstract slides
    12:00 Closure