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    Posters and abstracts


    Strasbourg Summer School - Strasbourg, France, 23-27 June 2014
    ID Speaker Title
    P1 Alexandre Borrel Druggability prediction performances related to different pocket estimations
    P2 Cheima Snani Prediction of retention indices polycyclic aromatic hydrocarbons in gas chromatography
    P3 Gennadiy Poda In Silico Design of Inhibitors as Potential Therapeutics for Multiple Myeloma and Leukemias
    P4 Ivan Čmelo Chemical space mining for new glucocorticoid receptor agonists
    P5 Gilles Marcou Predicting reaction conditions for Michael reactions
    P6 Mahendra Awale Perception of 3D-Molecular Shape and Pharmacophores from
    2D-Structures Using Atom Pair Fingerprints
    P7 Ayana Dagan-Wiener Getting better at predicting bitter
    P8 Ricardo Visini Investigation of the structure of LecA and multivalent ligands with crystallography and MD simulation
    P9 Tomáš Raček NEEMP – Tool for parameterization of empirical charge calculation method EEM
    P10 Vigneshwari Subramanian Visually interpretable models of kinase selectivity related features derived from field-based proteochemometrics
    P11 Francois Berenger A rotation-translation invariant molecular descriptor and its use in ligand-based virtual screening
    P12 Abraham Yosipof Data Mining and Machine Learning Tools for Combinatorial Material Science of All-Oxide Photovoltaic Cells
    P13 Ainoleena Turku Screening for small molecule ligands to a peptide binding GPCR
    P14 Maykel Cruz-Monteagudo Probing the Hypothesis of SAR Continuity Restoration by Activity Cliffs Removal in QSAR Modeling
    P15 Maykel Cruz-Monteagudo Toward the computer-aided discovery of FabH inhibitors. Do predictive QSAR models ensure high quality virtual screening performance ?
    P16 Carla Jamous Delépée Nonpeptide ligands of Arginine Vasopressin receptor (V2R) : Docking study and conformational analysis
    P17 Houari Soltani Piperazine : Synthesis and molecular modeling
    P18 Hakem Atmane Molecular Modeling Study of Diazinon and its adsorption On Montmorillonite
    P19 Franck Da Silva PPIome – 3D mapping of protein-protein interfaces : Druggable cavity detection and ligand design
    P20 Mélaine A. Kuenemann An exploration of the 3D chemical space has highlighted a shape profile for the compounds intended to orthosterically inhibit protein-protein interactions.
    P21 Alban Lepailleur Peptide and non-peptide ligands of the Urotensin Receptor. Conformational analysis and definition of pharmacophores.
    P22 Giuseppe Felice Mangiatordi A new gating site in Human Aquaporin-4 : insights from Molecular Dynamics simulations
    P23 Miriam Mathea Comparison of Different Measures for the Domain of Applicability of Classification Models
    P24 Joshua Meyers Investigating the Conformational Diversity of Endogenous Ligands
    P25 Matthieu Montes Udock, the Interactive Docking Entertainment System
    P26 Nathalie Lagarde NRLiSt BDB : the manually curated Nuclear Receptors Ligands and Structures Benchmarking Database
    P27 Nicolas Bosc Broad profiling prediction of protein kinase inhibitors via Kinochemometrics approach
    P28 Petr Čech Automatic workflow for the classification of local DNA conformations
    P29 Priyanka Banerjee ProTox : A web server for the in silico prediction of rodent oral toxicity
    P30 Regina Politi Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure based modeling methods
    P31 Leona Šerá Pump-Probe Molecular Dynamics Simulations of Allosteric Proteins in GROMACS
    P32 Annkathrin Weißenborn A Novel Approach to Quantify Data Set Topology
    P33 Anne Tromelin In silico study of correspondences between odors descriptions linked to common features of aromas compounds
    P34 Kely M.Turra 4D-QSAR of a set of novel β-N-biaryl ether sulfonamide-based hydroxamates for MMP9-inhibition
    P35 Milan Voršilák Scaffold analysis of environmental and drug discovery databases
    P36 Xian Jin Peptide Database Analysis via 3D Shape Fingerprint
    P37 Birgit Viira Structure motifs in HIV1 RT ligand data published in the literature
    P38 Geoffrey Gabel Beware of machine-learning based scoring functions – On the danger of developing black boxes.
    P39 Stéphane Azoulay Rational design of ligands targeting GPCR heterodimers – application to V1B CRHR1 dimer in the treatment of stress, anxiety and depression
    P40 Jérémy Desaphy IChem : A toolkit for Fingerprinting cavities and protein-ligand complexes
    P41 Guillaume Poezevara Automatic Discovery of Molecular Graph Patterns Inhibiting Multiple Drug Transporters
    P42 Esther Kellenberger sc-PDB : a 3D-database of druggable binding sites
    P43 Esther Kellenberger Similarity between biosynthetic enzymes and druggable proteins captured by 3D-computing approach
    P44 Dragos Horvath S4MPLE – Sampler For Multiple Protein-Ligand Entities : Simultaneous docking of several entities.
    P45 Dragos Horvath Computational chemogenomics - is it more than inductive transfer ?
    P46 Pavel Davidovich New IL-36 cytokine receptor inhibitors
    P47 Giovanni Cincilla Validation of Pythia’s target prediction
    P48 Siti Zuraidah Mohamad-Zobir Global Mapping of Traditional Chinese Medicine (TCM) Into Bioactivity Space Improves Mechanistic Understanding and Discovers Relationships Between Medicinal Classes
    P49 Gunther Stahl Protein active site comparison with SiteHopper : phylogeny to polypharmacology
    P50 José-Manuel Gally Development of an universal workflow for the preparation of molecular databases for Virtual Screening
    P51 Héléna Gaspar GTM Applicability Domain for Classification and Regression models
    P52 Philipp-Maximilian Jacob Synthesis Route Optimisation Using The Network Of Organic Chemistry

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