The Cheminformatics and QSAR Society (CI-QSAR), Uppsala, Sweden
17th European Symposium on Quantitative Structure-Activity Relationships & Omics Technologies and Systems Biology

Uppsala, September 21-26, 2008.

Session 1: QSAR in OMICS and Systems Biology Prof. Tudor Oprea, University of New Mexico FB
  08:09:22:09.00 Top-Down Systems Biology and Integrative Approaches to Superorganism Medicine Prof. Jeremy K Nicholson, Imperial College London FB
  08:09:22:10.00 Systems chemical biological studies on enzymatic metabolic networks and inhibitors Dr. Elebeoba May, Sandia LaboratoriesFB
  08:09:22:11.00 Potentialities of PLSand OPLS in 'OMICS' cancer diagnostics and elucidation of antiumour drugs mechanism of action Prof. Guiseppe Musumarra, University of CataniaB
  08:09:22:11.20 Building Blocks for Metabolic simulation: Automated elucidation of metabolite structures Dr. Christoph Steinbeck, European Bioinformatics Institute (EBI), CambridgeB
  08:09:22:11.40 Theoretical structural metabolomics Dr Joannis Apostolakis LMU, MunichB
  08:09:22:12.00 QSAR: dead or alive? Dr. Arthur M. Doweyko, BMS, Princeton FB
Session 2: QSAR Ismail Yalcin, Ankara University B
  08:09:22:14.00 Beyond QSAR Prof. Yvonne Martin, Abbot LaboratoriesFB
  08:09:22:14.50 Linking chemical and biological similarity of small molecules Pekka Tiikkainen, University of TurkuFB
  08:09:22:15.10 A Novel Conservative design for fast followers – Focused Hierarchical design of a peptide library targeted at M. tuberculosis Ribonucleotid reductase Daniel Muthas, Uppsala UniversityB
  08:09:22:16.00 A QSAR study on indole-based PPAR-y agonists in respect to receptor binding and gene transactivation data Prof. Anna Tsantili-Kakoulidou, University of AthensB
  08:09:22:16.20 QSAR modelling of small datasets Dr. Alexander Golbraikh, University of North Carolina Chapel Hill FB
  08:09:22:16.40 QSAR for Estimation of human volume of distribution Dr. Taravat Ghafourian, University of Kent, ChathamB
  08:09:22:17.00 Development of Fast, Interpretable 2D pharmacophore models for predicting hERG and NaV1.5 Cardiac Ion Channel safety liabilities using TRUST fingerprints Dr. Claire Gavaghan, AstraZeneca, MölndahlB
  08:09:22:17.20 Global or local QSAR: is there a way out? Dr. Miklos Feher, University Health Network, TorontoFB
Session 3: QSAR and Natural Product Medicine Prof. Michael Sjöström, Umeå University FB
  08:09:23:09.00 PLS-Trees and QSAR Prof. Svante Wold, Umeå University & MKS UmetricsB
  08:09:23:09.45 Metabolomics in nutritional studies Dr. Jon Gabrielsson, AcureOmics AB, UmeåFB
  08:09:23:12.00 SIRC/TCM: a Database of Traditional Chinese Medicine Heikki Käsnänen, University of KuopioFB
Session 4: Molecular Modeling and Chemical Properties Dr. Anna Linusson, Umeå University FB
  08:09:23:14.00 Does pKa predictions matter anymore? Prof. Gabriele Cruciani, University of PerugiaB
  08:09:23:14.50 Cytotoxicity and 3D-QSAR Analysis of Lmaellarind against human hormone dependent breast cancer (T47D) and Humane hormone independent breast cancer (MDA-MB231) Dr. Poonsiri Thipnate, Katsetsart University, BangkokB
  08:09:23:15.10 GABAa and GABAc Receptors: Molecular modelling and QSAR analysis of selective ligands Dr. Vladimir A. Palyulin, Moscow State UniversityB
  08:09:23:15.30 Fast and accurate method for flexible ligand superposition and shape-based screening Dr. Jianxin Duan, SchrödingerB
  08:09:23:16.20 Predicted 3D structures for Coupled Receptors G-Protein and ligand-GPCR complexes for agonists, antagonists, and inverse agonists Prof. William A. Goddard III, California Institute of TechnologyB
  08:09:23:17.00 Design of New Chemical Entities as selective COX-2 inhibitors using Structure optimisation by QSAR Dr. Shashikant V Bhandari, AISSMS College of Pharmacy, Pune, MaharashtraB
  08:09:23:17.20 A novel 3D QSAR metod exploiting protein flexibility to kinase inhibition Michael P. Mazanetz, University of NottinghamB
  08:09:23:17.40 An automated metod to interface ligand- and structure-based drug design Dr. Orazio Nicolotti, University of Bari, BariB
Session 5: Combinatorial Chemistry and Virtual Screening Prof. Anna Tsantlli, University of Athens B
  08:09:24:09.00 From Molecular Interaction Fields to Enzyme Inhibitors and Biochemical Networks Prof. Rebecca Wade, EMBL Research, HeidelbergFB
  08:09:24:09.45 Minimizing Benchmark Dataset Bias in Ligand Based viritual screening by maximum unbiased validation (MUV) Datasets Prof. Knut Baumann, Braunschweig Univgersity of TechnologyB
  08:09:24:10.05 Data mining and comperative analysis of chemosensitivity and gene expression profiles for human tumor cell lines Dr. Svava Ósk Jónsdóttir, Technical University of DenmarkB
Session 6: QSAR in Toxicology and Environmental Research Dr. Katrin Lundstedt-Enkel, Uppsala University FB
  08:09:24:10.50 Human and mammalian toxic equivalency factors for dioxins and dioxin-like compounds: The who 2005 re-evaluation Prof. Martin van den Berg, Utrecht UniversityB
  08:09:24:11.35 A combined use of in vitro screening and cheminformatics approaches improves the accuracy of in vivo toxicity prediction for environmental chemicals Prof. Alex Tropsha, Division of Medicinal Chemistry & Natural Products, University of North CarolinaFB
  08:09:24:12.05 Prediction of cytochrome P450 inhibition by different approaches of QSAR modelling Dr. Veronique Hamon, Technologie SERVIER, OrléansB
Session 7: Case Studies in QSAR Prof. Yvonne Martin, Abbott Laboratories FB
  08:09:25:09.00 Understanding QSAR: Do we always use the correct structural models to establish affinity correlation? Prof. Gerhard Klebe, University of MarburgB
  08:09:25:09.50 Computer-aided drug design for the beta2-adrenergic receptor Dr. Peter Kolb, University of San FranciscoB
  08:09:25:12.00 QSAR investigation of novel compounds targeting the serotonin receptors