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Scientific programme

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Euro-QSAR 2008, Uppsala Sweden

Scientific programme (21-26 Sep 2008)

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Sunday September 21^st

16.00	Registration
17:00	Opening of the meeting reception

Monday September 22^nd

08:30

Prof. Torbjörn Lundstedt, Chair

Opening of the meeting

Session 1: QSAR in OMICS and Systems Biology

Chair: Prof. Tudor Oprea, University of New Mexico	Speaker	Title

09:00	Prof. Jeremy K Nicholson, Imperial College, London, UK [CV]	Top-Down Systems Biology and Integrative Approaches to Superorganism Medicine
10:00	Dr. Elebeoba May, Sandia Laboratories, USA	Systems chemical biological studies on enzymatic metabolic networks and inhibitors
10:30	Coffee and exhibition
11:00	Prof. Guiseppe Musumarra University of Catania, Italy	Potentialities of PLSand OPLS in “OMICS” cancer diagnostics and elucidation of antiumour drugs mechanism of action
11:20	Dr. Christoph Steinbeck, European Bioinformatics Institute (EBI), Cambridge	Building Blocks for Metabolic simulation: Automated elucidation of metabolite structures
11:40	Dr Joannis Apostolakis LMU, Munich, Germany	Theoretical structural metabolomics
12:00	Dr. Arthur M. Doweyko, BMS, Princeton, USA	QSAR: dead or alive? [Presentation]
12:30-13:55	Lunch

Session 2: QSAR

Chair: Ismail Yalcin, Ankara University, Turkey	Speaker	Title
14:00	Prof. Yvonne Martin, Abbot Laboratories, USA [CV]	Beyond QSAR
14:50	Pekka Tiikkainen, University of Turku, Finland	Linking chemical and biological similarity of small molecules [Presentation]
15:10	Daniel Muthas, Uppsala University, Sweden	A Novel Conservative design for fast followers – Focused Hierarchical design of a peptide library targeted at M. tuberculosis Ribonucleotid reductase
15:30	Exhibition/Coffee
16:00	Prof. Anna Tsantili-Kakoulidou, University of Athens, Athens, Greece	A QSAR study on indole-based PPAR-y agonists in respect to receptor binding and gene transactivation data
16:20	Dr. Alexander Golbraikh, University of North Carolina, Chapel Hill, USA	QSAR modelling of small datasets [Presentation]
16:40	Dr. Taravat Ghafourian, University of Kent, Chatham, UK	QSAR for Estimation of human volume of distrubution
17:00	Dr. Claire Gavaghan, AstraZeneca, Mölndahl, Sweden	Development of Fast, Interpretable 2D pharmacophore models for predicting hERG and NaV1.5 Cardiac Ion Channel safety liabilities using TRUST fingerprints
17:20	Dr. Miklos Feher, University Health Network, Toronto, Canada	Global or local QSAR: is there a way out ? [Presentation]

Tuesday September 23^rd

Session 3: QSAR and Natural Product Medicine

Chair: Prof. Michael Sjöström, Umeå University, Sweden	Speaker	Title
09:00	Prof. Svante Wold, Umeå University & MKS Umetrics, Umeå, Sweden[Photo], [CV]	PLS-Trees and QSAR
09:45	Dr.Jon Gabrielsson, AcureOmics AB, Umeå, Sweden	Metabolomics in nutritional studies [Presentation]
10:05	Poster/Exhibition, Coffe
12:00	Heikki Käsnänen, University of Kuopio, Finland	SIRC/TCM: a Database of Traditional Chinese Medicine
12:20-13:55	Lunch

Session 4: Molecular Modeling and Chemical Properties

Chair: Dr. Anna Linusson, Umeå University co-Chair: Dr. Lennart Eriksson, Umetrics	Speaker	Title
14:00	Prof. Gabriele Cruciani, University of Perugia, Italy [CV] [Photo]	Does pKa predictions matter anymore?
14:50	Dr. Poonsiri Thipnate, Katsetsart University, Bangkok, Thailand	Cytotoxicity and 3D-QSAR Analysis of Lmaellarind against human hormone dependent breast cancer (T47D) and Humane hormone independent breast cancer (MDA-MB231)
15:10	DR. Vladimir A. Palyulin, Moscow state University, Moscow, Russia	GABAa and GABAc Receptors: Molecular modelling and QSAR analysis of selective ligands
15:30	Dr. Jianxin Duan, Schrödinger, USA	Fast and accurate method for flexible ligand superposition and shape-based screening
15:50	Exhibition/Coffee
16:20	Prof. William A. Goddard III, California Institute of Technology, USA [Photo],[CV]	Predicted 3D structures for Coupled Receptors G-Protein and ligand-GPCR complexes for agonists, antagonists, and inverse agonists
17:00	Dr. Shashikant V Bhandari, AISSMS College of Pharmacy, Pune, Maharashtra, India	Design of New Chemical Entities as selective COX-2 inhibitors using Structure optimisation by QSAR
17:20	Michael P Mazanetz, University of Nottingham, Nottingham, UK	A novel 3D QSAR metod exploiting protein flexibility to kinase inhibition
17:40	Dr. Orazio Nicolotti, University of Bari, Bari, Italy	An automated metod to interface ligand- and structure-based drug design
19:30	Conference dinner at Uppsala Castle, included in conference fee. Event partly sponsored by Sunset Molecular Discovery, USA

Wednesday September 24^th

Session 5: Combinatorial Chemistry and Virtual Screening

Chair: Prof. Anna Tsantlli, University of Athens co-Chair: Prof. Rolf Carlson, Tromsö University	Speaker	Title
09:00	Prof. Rebecca Wade EMBL Research, Heidelberg, Germany [Photo], [CV]	From Molecular Interaction Fields to Enzyme Inhibitors and Biochemical Networks [Presentation]
09:45	Prof. Knut Baumann, Braunschweig Univgersity of Technology, Germany	Minimizing Benchmark Dataset Bias in Ligand Based viritual screening by maximum unbiased validation (MUV) Datasets
10:05	Dr Svava Ósk Jónsdóttir, Technical University of Denmark, Denmark	Data mining and comperative analysis of chemosensitivity and gene expression profiles for human tumor cell lines
10:25	Exhibition/Coffee

Session 6: QSAR in Toxicology and Environmental Research

Chair: Dr. Katrin Lundstedt-Enkel, Uppsala University	Speaker	Title
10:50	Prof. Martin van den Berg Utrecht University, Netherlands [CV] [Photo]	Human and mammalian toxic equivalency factors for dioxins and dioxin-like compounds: The who 2005 re-evaluation
11:35	Prof. Alex Tropsha, Division of Medicinal Chemistry & Natural Products, University of North Carolina, USA	A combined use of in vitro screening and cheminformatics approaches improves the accuracy of in vivo toxicity prediction for environmental chemicals
12:05	Dr. Veronique Hamon, Technologie SERVIER, Orléans, France	Prediction of cytochrome P450 inhibition by different approaches of QSAR modelling
12:25	Lunch
13:30	Excursion [Old Uppsala and Gustavianum Museum], included in conference fee.

Thursday September 25^th

Session 7: Case Studies in QSAR

Chair: Prof. Yvonne Martin, Abbot Laboratories	Speaker	Title
09:00	Prof. Gerhard Klebe, University of Marburg, Germany [Photo] [CV]	Understanding QSAR: Do we always use the correct structural models to establish affinity correlation?
09:50	Dr. Peter Kolb, University of San Francisco, USA	Computer-aided drug design for the beta2-adrenergic receptor
10:10	Poster/Exhibition/Coffee
12:00	Dr. Per Lek, AcurePharma, Uppsala, Sweden	QSAR investigation of novel compounds targeting the serotonin receptors
12:20	Dr. Alfonso T. Garcia-Sosa, University of Tartu, Tartu, Estonia	Docking and viritual screening for virus targets exploiting distributed grid technology
12:40-14:00	Lunch

Session 8: QSAR in Chemical Risk Assessment

Chair: Prof. Miriam Jacobs, ECVAM	Speaker	Title
14:00	Dr. Ann Richard, Environmental Protection Agency (EPA), USA [Photo][CV]	Advances in Toxico-Cheminformatics: Supporting a New Paradigm for Predictive Toxicology [Presentation]
14:45	Dr Klaus Daginnus, European Chemicals Bureau ECB, Ipsra, Italy	Use of structural alerts to screen EINECS for substances of very high concern
15:05	Dr Mark Cronin, Liverpool John Moores University, Liverpool, UK	Predicting Toxicity from Non-Test Data: Utilising in silico and in chemico information for Risk assessment
15:25	Poster/Exhibition/Coffee Sponsored by Tripos
16:00	Dr Katrin Lundstedt-Enkel, University of Uppsala, Uppsala, Sweden	Computational Ecotoxicology to predict Biomagnification of contaminants
16:20	Dr P. Japertas, Pharma Algorithms Inc., Villnius, Lithuania	Similarity based assessment of Model applicability domain and quantitative evaluation of reliability of the prediction
16:40	Dr Catrin Hasselgren, AstraZenca, Mölndal, Sweden	Using all the data in comprehensive risk assessment of the mutagenetic potential of drugs
17:00	Prof Byung Mu Lee, Sungkyunkwan University, Korea	Human Monitoring of Phtalates and Chemical Risk Assessment
17:20	Tudor Oprea	QSAR and modelling society meeting
19:00	Pub evening at Katalin Sponsored by AstraZeneca, Sweden

Friday September 26^th

Session 9: Emerging Technologies

Chair: Prof. Johan Gottfries, AstraZeneca	Speaker	Title
09:00	Prof David Winkler, CSIRO Molecular and Health Technologies, Australia [CV] [Photo]	Complex systems, QSAR, and control of stem cell fate
09:50	Jarl E.S. Wikberg, Uppsala University, Uppsala, Sweden	Proteochemometrics
10:10	Dr. Lorentz Jäntschi, Technical University of Cluj-Napoca, Cluj-Napoca, Romania	From Mathematical chemistry to quantum and medicinal chemistry [Presentation]
10:30	Exhibition/Coffee

	Speaker	Title
10:50	Prof. Tudor Oprea, University of New Mexico School of Medicine, Albuquerque, New Mexico, USA	GAUDI navigator, a new data mining platform
11:40	Prof. Torbjörn Lundstedt, Uppsala University, Uppsala, Sweden	Concluding remarks, vision and future
12:30	Closing Euro-QSAR 2008

Last Updated ( Thursday, 30 October 2008 )