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01.09.2007 |
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12:00 - 18:00 |
Registration |
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18:00 - 18:40 |
Opening Ceremony |
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18:40 - 19:00 |
To the memory of Prof. Bo Tao Fan |
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19:00 - 19:45 |
Plenary lecture |
Ann Richard. National Center for Computational Toxicology, NC, USA. NEW PUBLIC DATA & INTERNET RESOURCES IMPACTING PREDICTIVE TOXICOLOGY |
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20:00 - 22:00 |
Welcome Party |
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02.09.2007 |
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Internet Tools & Databases (I) |
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Chairs: Alexander Kel and Alexander Tropsha |
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09:00 - 09:40 |
Plenary Lecture |
Marc Nicklaus. National Cancer Institute, National Institute of Health, DHHS. NCI-Frederick , USA . INTERNET RESOURCES INTEGRATING MANY SMALL-MOLECULE DATABASES |
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09:40 - 10:00 |
Major Talk |
Wolf-Dietrich Ihlenfeldt. Xemistry GmbH, Germany. A VIRTUAL FILE SYSTEM FOR THE PUBCHEM CHEMICAL STRUCTURE AND BIOASSAY DATABASE |
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10:00 - 10:20 |
Major Talk |
Andrey Lisitsa. Institute of Biomedical Chemistry of Rus. Acad. Med. Sci., Moscow, Russia. CYTOCHROME P450 KNOWLEDGEBASE FOR DRUG DISCOVERY |
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10:20 - 10:40 |
Major Talk |
Alexander Kos. AKos GmbH, Steinen, Germany. WORKFLOW ENVIRONMENT FOR ESTIMATING BIOLOGICAL EFFECTS |
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10:40 - 11:10 |
Coffee Break |
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Internet Tools & Databases (II) |
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Chairs: Roman Efremov and Marc Nicklaus |
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11:10 - 11:30 |
Major Talk |
Anil Saxena. Central Drug Research Institute (CDRI), Lucknow, India. INTERNET RESOURCES IN GPCR MODELLING |
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11:30 - 11:50 |
Major Talk |
Athina Geronikaki. Aristotle University of Thessaloniki, Thessaloniki, Greece. PREDICTION OF BIOLOGICAL ACTIVITY VIA INTERNET. MEDICINAL CHEMIST'S POINT OF VIEW |
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11:50 - 12:05 |
Oral Communication |
Greg Pearl. ACD/Labs, Toronto, Ontario, Canada. EFFECT OF DESCRIPTOR SELECTION: COMPARING LOGD TO LOGP IN DRUG-LIKENESS PROFILING |
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12:05 - 12:20 |
Oral Communication |
Alexey Lagunin. Institute of Biomedical Chemistry of Rus. Acad. Med. Sci., Moscow, Russia. PHARMAEXPERT: ESTIMATING DRUG-DRUG INTERACTIONS AND FINDING COMPOUNDS WITH MULTIPLE MECHANISMS OF ACTION |
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12:20 - 12:35 |
Oral Communication |
Russel Naven. Lhasa Limited, Leeds, UK. IMPROVING THE PREDICTIVE PERFORMANCE OF AROMATIC AMINE MUTAGENICITY IN DEREK FOR WINDOWS THROUGH THE ANALYSIS OF PROPRIETARY DATA |
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12:35 - 14:30 |
Lunch |
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15:00 - 19:00 |
Sightseeing Tour |
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03.09.2007 |
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"OMIC"-Sciences and Bioinformatics (I) |
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Chairs: Johann Gasteiger and Andrey Lisitsa |
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09:00 - 09:40 |
Plenary Lecture |
Alexander Kel. BIOBASE GmbH, Wolfenbuttel, Germany. EXPLAIN™: FINDING MOLECULAR MECHANISM OF DISEASE FROM PROMOTER MODELS TO SIGNALING PATHWAYS |
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09:40 - 10:00 |
Major Talk |
Ivan Rusyn. Department of Environmental Sciences and Engineering; University of North Carolina at Chapel Hill, USA. BRIDGING INVESTIGATIVE TOXICOLOGY AND DISEASE-ORIENTED RESEARCH BY BUILDING A MOUSE-TO-HUMAN PARADIGM |
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10:00 - 10:20 |
Major Talk |
Razif Gabdoulline. EML Research GmbH, Molecular and Cellular Modeling Group, Heidelberg, Germany. ENZYME KINETIC PARAMETER ESTIMATION IN SYSTEMS BIOLOGY USING PROTEIN STRUCTURES |
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10:20 - 10:35 |
Oral Communication |
Hanjun Zou.
Intertek Consumer Goods North & East China, Shanghai , China.
MOLECULAR INSIGHT INTO THE INTERACTION BETWEEN IFABP AND PA BY USING MM-PBSA AND ALANINE SCANNING METHODS |
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10:35 - 10:50 |
Oral Communication |
Sergey Moshkovskii. Institute of Biomedical Chemistry of Rus. Acad. Med. Sci., Moscow, Russia . ANALYSIS OF PEAK INTENSITY CORRELATIONS TO MAXIMIZE BIOLOGICAL MEANING OF PROTEOME DIAGNOSTIC MASS-SPECTRA |
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10:50 - 11:20 |
Coffee Break |
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"OMIC"-Sciences and Bioinformatics (II) |
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Chairs: Izet Kapetanovic and Greg Pearl |
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11:20 - 12:00 |
Plenary Lecture |
Johann Gasteiger. Computer-Chemie-Centrum and Institute of Organic Chemistry, University of Erlangen-Nuremberg, Molecular Networks GmbH, Erlangen, Germany . EXPLORATION INTO BIOCHEMICAL PATHWAYS |
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11:55 - 12:15 |
Major Talk |
Milan Randic. National Institute of Chemistry, Ljubljana, Slovenia. ON GRAPHICAL REPRESENTATION OF PROTEINS AND PROTEIN ALIGNMENT |
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12:15 - 12:30 |
Oral Communication |
Adel Golovin. EMBL-EBI, Hinxton Hall, Genome Campus, Cambridge, UK. A DATABASE SEARCH AND RETRIEVAL SYSTEM FOR THE ANALYSIS AND VIEWING OF BOUND LIGANDS, ACTIVE SITES, SEQUENCE MOTIFS AND 3D STRUCTURAL MOTIFS |
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12:30 - 12:45 |
Oral Communication |
Tad Hurst. ChemNavigator, Inc, San Diego, USA. 3DPL - AN ULTRA-FAST, INTERNET ENABLED PROTEIN-BASEDSEARCHING/DOCKING SYSTEM FOR BIOLOGISTS AND CHEMISTS |
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12:45 - 14:00 |
Lunch |
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QSAR and Environmental Toxicity (I) |
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Chairs: James Devillers and Ann Richard |
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14:00 - 14:40 |
Plenary Lecture |
Kyoung Tai No. Bioinformatics and Molecular Design Research Center, Seoul, Korea. PREDICTION OF ENVIRONMENTAL TOXICITIES |
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14:40 - 15:00 |
Major Talk |
Jacques Chretien. BioChemics Consulting SAS, Orleans, France. NEW IN SILICO STRATEGIES FOR A SSESSING ENVIRONMENTAL CHEMISTRY AND REACH CHALLENGES |
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15:00 - 15:20 |
Major Talk |
Daniel Zuaboni. MerckSerono Geneva Research Center, University of Lausanne, Geneva, Switzerland. CONSENSUS MODELS AND META-MODELS FOR THE PREDICTION OF LOGP USING NEURAL NETWORKS |
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15:20 - 15:35 |
Oral Communication |
Yuriy Abramov. Pfizer Global Research and Development, Groton, USA . REACTIVE METABOLISM – QSAR AND QUANTUM CHEMISTRY MODELING |
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15:35 - 15:50 |
Oral Communication |
Mariana Novic. National Institute of Chemistry, Ljubljana, Slovenia. MODELLING, OPTIMIZATION, AND VARIABLES SELECTION IN QSA(P)R STUDIES. THE ROLE OF COUNTER-PROPAGATION NEURAL NETWORK |
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15:50 - 16:20 |
Coffee Break |
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16:20 - 18:20 |
Poster Session |
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04.09.2007 |
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QSAR and Environmental Toxicity (II) |
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Chairs: Jacques Chretien and Kyoung Tai No |
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09:00 - 09:40 |
Plenary Lecture |
James Devillers. CTIS, Rillieux La Pape, France. STRUCTURE-ACTIVITY MODELING OF A DIVERSE SET OF ANDROGEN RECEPTOR LIGANDS |
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09:40 - 10:00 |
Major Talk |
Paola Gramatica. QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, Varese, Italy. IN SILICO SCREENING OF ESTROGEN-LIKE CHEMICALS BASED ON QSAR MODELS |
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10:00 - 10:20 |
Major Talk |
Nathalie Marchand-Geneste. University of Bordeaux, Talence, France. e-ENDOCRINE DISRUPTING CHEMICAL DATABASES FOR DERIVING QSAR MODELS |
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10:20 - 10:35 |
Oral Communication |
Natalja Fjodorova. Laboratory of Chemometrics, National Institute of Chemistry, Ljubljana, Slovenia. QSAR MODELLING OF CARCINOGENICITY FOR REGULATOTY USE IN EUROPE |
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10:35 - 10:50 |
Oral Communication |
Vyacheslav Nikolaev. Arbuzov Institute of Organic and Physical Chemistry, Russian Academy of Sciences, Russia. QUASICRYSTALLINITY OF A LIQUID STATE AS A BASIS FOR CREATING QSPR-MODELS AND DESCRIBING SYNERGIC EFFECTS IN BINARY SYSTEMS |
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10:50 - 11:20 |
Coffee Break |
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Computer-Aided Drug Discovery (I) Dedicated to the Memory of Martyn Ford |
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Chairs: Athina Geronikaki and Vladimir Poroikov |
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11:20 - 12:00 |
Plenary Lecture |
David Livingstone. ChemQuest, Sandown, Centre for Molecular Design, University of Portsmouth, UK. QSAR STUDIES USING THE PARASHIFT SYSTEM |
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11:55 - 12:15 |
Major Talk |
Florent Barbault. ITODYS, University Paris, France. CYCLIN DEPENDENT KINASE (CDK2/CDK4) SELECTIVITY ELUCIDATED BY MOLECULAR DYNAMICS AND QUANTUM CHEMISTRY STUDIES |
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12:15 - 12:30 |
Oral Communication |
Peter Fedichev. Quantum Pharmaceuticals, Moscow, Russia. BIOLOGICAL SPECTRA ANALYSIS: LINKING BIOLOGICAL ACTIVITY PROFILES TO MOLECULAR TOXICITY
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12:30 - 12:45 |
Oral Communication |
Catia Teixeira. ITODYS, University Paris, France . 2D/3D QSAR AND MOLECULAR MODELLING STUDIES OF NEW CLASS OF HIV-1 GP41 INHIBITORS |
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12:45 - 14:00 |
Lunch |
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Computer-Aided Drug Discovery (II) |
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Chairs: Daniel Domine and Douglas Oliver |
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14:00 - 14:40 |
Plenary Lecture |
Oleg Raevsky. Institute of Physiologically Active Compounds, Russian Academy of Sciences, Chernogolovka, Russia. HYDROGEN BONDING PARAMETRIZATION IN QSAR AND DRUG DESIGN |
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14:40 - 15:00 |
Major Talk |
Hiroshi Chuman. Institute of Health Biosciences, The University of Tokushima, Japan. TOWARD BASIC UNDERSTANDING OF THE PARTITION COEFFICIENT LOG P AND ITS APPLICATIONS IN QSAR |
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15:00 - 15:20 |
Major Talk |
Jianhua Yao. Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, China. NEW PREDICTION SYSTEM FOR MUTAGENICITY: CISOC-PSMT AND ITS APPLICATIONS |
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15:20 - 15:35 |
Oral Communication |
Irene Kouskoumvekaki. Center for Biological Sequence Analysis, BioCentrum, Technical University of Denmark, Lyngby, Denmark. PREDICTION OF PH-DEPENDENT AQUEOUS SOLUBILITY OF DRUG-LIKE MOLECULES AND DRUG CANDIDATES WITH CHEMOINFORMATICS TOOLS |
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15:35 - 15:50 |
Oral Communication |
Ilkay Yildiz. Ankara University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Tandogan-Ankara, Turkey. THREE-DIMENSIONAL COMMON-FEATURE HYPOTHESES AND 2D-QSAR STUDIES ON SOME ANTIMICROBIOLOGICALLY ACTIVE AMIDES AGAINST DRUG-RESISTANCE STAPHYLOCOCCUS AUREUS |
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15:50 - 16:20 |
Coffee Break |
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Computer-Aided Drug Discovery (III) |
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Chairs: David Livingstone and Vladimir Palyulin |
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16:20 - 17:00 |
Plenary lecture |
Alexander Tropsha. School of Pharmacy, University of North Carolina at Chapel Hill, USA. COMBINATIONAL QSAR MODELING OF CHEMICAL TOXICANTS TESTED AGAINST TETRAHYMENA PYRIFORMIS |
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17:00 - 17:20 |
Major Talk |
Douglas Oliver. Unit for Drug Research and Development, School of Pharmacy, North-West University Potchefstroom Campus, Potchefstroom, South Africa. MOLECULAR MODELLING AND MEDICINAL CHEMISTY OF BIOACTIVE POLYCYCLIC CAGE COMPOUNDS |
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17:20 - 17:40 |
Major Talk |
Esin Aki. Pharmaceutical Chemistry Dept., Faculty of Pharmacy, Ankara University, Ankara, Turkey. PHARMACOPHORE ANALYSIS OF TOPOISOMERASE II INHIBITORY ACTIVE BENZAZOLES |
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17:40 - 17:55 |
Oral Communication |
Roman Efremov. Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow, Russia. MOLECULAR MODELING OF MEMBRANE PROTEINS – PERSPECTIVE DRUG TARGETS. |
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17:55 - 18:10 |
Oral Communication |
Kimito Funatsu. The University of Tokyo, Department of Chemical System Engineering, Japan. APPLICATION OF THE NOVEL MOLECULAR ALIGNMENT METHOD USING THE HOPFIELD NEURAL NETWORK TO 3D-QSAR |
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18:10 - 18:25 |
Oral Communication |
Yuriy Vorobjev. Institute of Chemical Biology and Fundamental Medicine of Siberian Brunch of Russian Academy of Sciences, Novosibirsk, Russia. AB INITIO DOCKING METHOD COMBINING CAVITY SEARCH WITH MOLECULAR DYNAMICS |
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18:25 - 18:45 |
Presentation of CMTPI-2009 |
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19:30 |
Gala Dinner |
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05.09.2007 |
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Computer-Aided Drug Discovery (IV) |
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Chairs: Hiroshi Chuman and Jean-Pierre Doucet |
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09:00 - 09:20 |
Major Talk |
Vladimir Palyulin. Department of Chemistry, Moscow State University, Moscow, Russia. MFTA-BASED DESIGN OF ACTIVE STRUCTURES |
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09:20 - 09:40 |
Major Talk |
Daniel Domine. Merck Serono Geneva Research Center, Geneva, CH. OPTIMIZING THE USE OF TOXICITY PREDICTION TOOLS ACROSS DRUG DISCOVERY STAGES |
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09:40 - 10:00 |
Major Talk |
Petko Petkov. Laboratory of Mathematical Chemistry, Bourgas As. Zlatarov University, Bourgas, Bulgaria. MECHANISM BASED COMMON REACTIVITY PATTERN (COREPA) MODELING OF AHR BINDING AFFINITY |
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10:00 - 10:15 |
Oral Communication |
Tuomo Kalliokoski. Department of Pharmaceutical Chemistry, University of Kuopio, Finland. FIELDCHOPPER, MOLECULAR FIELD-BASED VIRTUAL SCREENING METHOD. DESCRIPTION AND EVALUATION |
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10:15 - 10:30 |
Oral Communication |
Marjan Vracko. National Institute of Chemistry, Ljubljana, Slovenia. QSAR STUDY ON A SET OF QUINOXALINE COMPOUNDS AS ANTITUBERCULOSIS DRUGS USING THE COUNTER PROPAGATION NEURAL NETWORKS |
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10:45 - 11:15 |
Coffee Break |
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SCI-MIX |
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Chairs: Paola Gramatica and Ismail Yalcin |
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11:15 - 11:35 |
Major Talk |
Takashi Okada. School of Science and Technology, Kwansei Gakuin University, Japan. PHARMACOPHORE IDENTIFICATION BY DATA MINING |
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11:35 - 11:55 |
Major Talk |
Konstantin Balakin. Chemical Diversity Research Institute, Khimki, Moscow Region, Russia. NEW INSIGHTS FOR HERG INHIBITION USING MAPPING TECHNIQUES |
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11:55 - 12:10 |
Oral Communication |
Marcia Ferreira. Instituto de Quimica, Universidade Estadual de Campinas, Brazil. CHEMOMETRIC INVESTIGATIONS OF MULTIDRUG RESISTANCE IN STRAINS OF THE PHYTOPATHOGENIC FUNGUS PENICILLIUM DIGITATUM |
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12:10 - 12:25 |
Oral Communication |
Melek Turker Sacan. Bogazici University, Inst?tute of Environmental Sciences, Istanbul, Turkey. ASSESSMENT AND MODELLING OF THE TOXICITY OF SUBSTITUTED AROMATIC COMPOUNDS TO FIVE AQUATIC SPECIES |
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12:25 - 12:40 |
Oral Communication |
Timothy Pyrkov. Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow, Russia. LIGAND-SPECIFIC SCORING FUNCTIONS: IMPROVED RANKING OF DOCKING SOLUTIONS |
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12:40 - 14:00 |
Lunch |
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14:00 - 14:45 |
Plenary Lecture |
Nikolay Zefirov. Department of Chemistry, Moscow State University, Moscow, Russia. MEDICAL CHEMISTRY AND MATHEMATICS. |
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14:45 - 16:00 |
Closing of the Symposium |
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