114.
de Melo E. A., Ferreira M. M. C., "A receptor independent 4D-QSAR study on HIV-integrase inhibitors by means of LQTA-QSAR software". Istanbul, Turkey, 04-08/09/2009: Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI 2009), Abstract Book (2009) 85. Poster PO-17.

Here below ais a simplified version of the conference home page which can be found at: http://www.cmtpi2009.org

Dedicated to the 80th Birth Anniversary of Professor Toshio Fujita

Dear Colleagues,

It is a great honor for us to cordially invite you to the Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI 2009), that will be held in Istanbul, Turkey from July 04 to 08, 2009, which is Dedicated to the 80th Birth Anniversary of Professor Toshio Fujita.

Following the traditions of CMPTI-2001 (Bordeaux, France), CMTPI-2003 (Thessaloniki, Greece), CMTPI-2005 (Shanghai, China), and CMTPI-2007 (Moscow, Russia), CMTPI-2009 will provide an International forum for presentation and discussion, by both highly skilled professionals and young scientists, of recent progress and future trends in all aspects of Computational Methods in Toxicology and Pharmacology including the Internet resources. The Symposium will feature plenary lectures, oral talks and posters broadly covering the following fields:

    * (Q)SAR, QSPR and Molecular Modelling in Drug Discovery
    * (Q)SAR and QSPR in Environmental Chemistry
    * “OMIC”-sciences and bioinformatics applications in pharmacology and toxicology
    * Commercial and non-commercial computational tools and databases in the Internet for computational pharmacology and toxicology.

Besides the scientific aspects of the programme you will have a chance to explore one of the most ancient metropolises of the world, Istanbul, which, throughout the centuries, sheltered the oldest and greatest cultures and civilizations of the humanity and where three major empires ruled the world from this powerful capital, the Romans, the Byzantines and the Ottomans, and each of these left their mark on Istanbul, both culturally and architecturally.

It is our intention to make this Symposium a memorable event for the attendees, both scientifically and socially.

Feel free to forward this invitation to any of colleagues who might be interested to take part in the Symposium.
We are looking forward to welcome you to Istanbul in July, 2009, for CMTPI 2009.
 

 
Prof. Dr. Esin AKI        Prof. Dr. Ismail YALCIN
(Symposium Chair)      (Symposium Co- Chair)

Local Organizing Committee
Chair  :  Esin Aki (Ankara University, Turkey)
Co-Chair  :  Ismail Yalcin (Ankara University, Turkey)
Members  :  Ilkay Yildiz (Ankara University, Turkey)
Ozlem Temiz-Arpaci (Ankara University, Turkey)
Betul Tekiner-Gulbas (Ankara University, Turkey)
 
International Organizing Committee
James Devillers (CTIS, France)
Athina Geronikaki (Aristotelian University of Thessaloniki , Greece)
Vladimir Poroikov (Institute of Biomedical Chemistry of RAMS, Russia)
 
International Scientific Advisory Board
Danial Bonchev (Virginia Commonwealth University, USA)
Stephen H. BRYANT (National Center for Biotechnology Information (NCBI), National Library of Medicine (NLM), USA
Toshio Fujita (Kyoto University, Japan)
Barry HARDY, Douglas Connect, Switzerland
Ali Esat Karakaya (Gazi University, Turkey)
Hakan Gürdal (Ankara University, Turkey)
David T. Manallack (Monash University, Australia)
Sumru Özk?r?ml? (Istanbul University, Turkey)
Yusuf Öztürk (Anadolu University, Turkey)
Erhan Palaska (Hacettepe University, Turkey)
Sevim Röllas (Marmara University, Turkey)
Lemi Türker (Middle East Techinical University, Turkey)
Bruno O. VILLOUTREIX (Paris Descartes University, France)
 
Organizers
The Computer Aided Drug Design & Development Society in Turkey (CADD&D)
 
Organization Secretariat
Yanki Travel Agency
Ataturk Bulvari No: 169/23
Bakanliklar 06680 Ankara, Turkey
Tel: +90 312 425 54 32
Faks: +90 312 425 54 33
e-mail: info@cmtpi2009.org

04.07.2009, Saturday

12:00 - 18:00    Registration
 
18:00 - 18:30   Opening of the Meeting
 
18:30 - 18:45   The 80th Birth Anniversary of Professor Toshio FUJITA.

18:45 – 19:30    Opening Lecture
Toshio FUJITA, Professor Emeritus at Kyoto University, Kyoto, Japan.
Ligand-based SAR-omics as a paradigm for the lead evolution in drug design

19:30 - 21:00   Welcome Party
 
 

05.07.2009, Sunday

Internet Tools & Databases (I)
Chairs: B.0. Villoutreix and M. Vracko
 
09:00 - 09:45   Plenary Lecture
 Stephen H. BRYANT, Computational Biology Branch, National Center for Biotechnology Information (NCBI), National Library of Medicine (NLM), NIH Rockville Pike, Bethesda, MD, U.S.A.
PubChem: An Open Repository for Chemical Structure and Bioactivity Information.

09:45 - 10:15   Major Talk
James DEVILLERS, CTIS, Rillieux La Pape, France
Internet resources for agent-based modeling

10:15 - 10:45   Major Talk
 Vladimir Poroikov, Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Moscow, Russia.
Computational Tools and Databases for Toxicology and Pharmacology: Is There Real Integration via Internet?

10:45 - 11:15   Coffee Break
 
Internet Tools & Databases (II)
Chairs: S.H. Bryant and M. Novic

11:15 – 12:00   Plenary Lecture
 Bruno O. VILLOUTREIX, Director Inserm-Paris 7 Unit U973, Bioinformatics-Chemoinformatics, Paris, France
Structure-Based in silico Screening Computations: Free Academic and Corporate Software Solutions, from Visualization to Post-processing

12:00 - 12:20   Oral Communication
 Fabian BUCHWALD, Informatic Institute, München Technical University. München, Germany.
Integrating Background Knowledge from Internet Databases into Predictive Toxicology Models.

12:20 - 12:40   Oral Communication
 Nathalie Marchand-Geneste, Bordeaux University, France.
e-Environmental pollutant short and long term toxicological effect databases

12:40 - 14:00   Lunch
 
15:00 - 19:00   Sightseeing Tour
 
 

06.07.2009, Monday
 
QSAR in Toxicology (I)
Chairs: J. Devillers and S. Kulkarni
 
09:00 - 09:45   Plenary Lecture
 Barry HARDY, Douglas Connect GmbH, Zeiningen, Switzerland.
Collaborative Development of Predictive Toxicology Applications.

09:45 - 10:15   Major Talk
 Paola Gramatica, Department of Structural and Functional Biology (DBSF), University of Insubria, Varese, Italy.
QSAR modelling of toxicity endpoints of emerging pollutants: Fragrances and Perfluorinated compounds.

10:15 - 10:35   Oral Communication
 Simona Funar-Timofei, Institute of Chemistry of the Romanian Academy, Timisoara, Romania.
A QSTR Study of Dye Acute Toxicity.
 
10:35 - 11:05   Coffee Break

QSAR in Toxicology (II)
Chairs: P. Gramatica and B. Hardy
 
11:05 - 11:25   Oral Communication
James Devillers, CTIS, Rillieux La Pape, France.
Prediction of acute mammalian toxicity from QSARs and interspecies correlations

11:25 - 11:45
 
Oral Communication
 
Elena Fioravanzo, S-IN Soluzioni Informatiche, Vicenza, Italy.
Application of Structure-Activity Relationships in the Chemical Hazard Assessment

11:45 - 12:05   Oral Communication
 Marjan Vracko, National Institute of Chemistry, Ljubljana, Slovenia.
CAESAR Models for Prediction of five Endpoints

12:05 – 12:25   Oral Communication
 Melek Türker-Saçan, Bogazici University, Institute of Environmental Sciences, Istanbul, Turkey.
Modeling the Relative Toxicity of Metals on Respiration of Nitrifiers using Ion Characteristics.

12:25 – 12:45   Oral Communication
Natalja Fjodorova, Laboratory of Chemometrics, National Institute of Chemistry, Ljubljana, Slovenia.
New public QSAR model for prediction of carcinogenicity.
 
12:45 - 14:15   Lunch
 
"OMIC"-Sciences and Bioinformatics (I)
Chairs: T. Fujita and D. Manallack
 
14:15 - 15:00   Plenary Lecture
Danail BONCHEV, Director of Research on Bioinformatics, College of Humanities and Sciences, Virginia Commonwealth University, Virginia, U.S.A.
Cellular Automata in Modeling Complex Biological Systems.

15:00 - 15:20   Oral communication
 Julie Gonzalez, Bordeaux University, Talence, France.
Molecular modelling of structural and energetic properties of carcinogen damaged DNA.

15:20 –15: 40   Oral Communication
Timothy V. Pyrkov, Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow, Russia.
ANALYSIS OF HYDROPHOBIC ORGANISATION OF PROTEIN-LIGAND COMPLEXES: USING PLATINUM WEB-SERVER TO IMPROVE THE RESULTS OF MOLECULAR DOCKING

15:40 - 16:10   Coffee Break
 
16:10 – 18:30   Poster Session
 

07.07.2009, Tuesday
 
"OMIC"-Sciences and Bioinformatics (II)
Chairs: D. Bonchev and A. Saxena
 
09:00 - 09:30   Major Talk
 Kimito Funatsu, Department of Chemical System Engineering, The University of Tokyo, Japan.
DevelopmentOF A method for preDIcting metabolites by using chemoinformatics methods.

09:30 - 9:50   Oral Communication
 Marjana NOVIC, National Institute of Chemistry, Ljubljana, Slovenia.
Chemometrics Exploration of Trans Membrane Proteins Available in the Public Data Bases. From Statistical Models towards Structure and Mechanism of Transport.

9:50 – 10:10   Oral Communication
Márcia M. C. Ferreira, Laboratory for Theoretical and Applied Chemometrics, Institute of Chemistry, University of Campinas, Campinas, Brazil.
LQTA-QSAR: a new 4D-QSAR methodology

10:10 – 10:30   Oral Communication
Anna Tsantili-Kakoulidou, Department of Pharmaceutical Chemistry, School of Pharmacy, University of Athens, Athens, Greece.
A QSAR study on PPAR-A/G gene transactivation data using multivariate statistics.
 
10:30 - 11:00   Coffee Break
 
Computer-Aided Drug Discovery (I)
Chairs: E. Aki and P. Poroikov
 
11:00 - 11:30   Major Talk
Athina A. Geronikaki, Aristotle University of Thessaloniki, School of Pharmacy, Pharmaceutical Chemistry Department, Thessaloniki, Greece.
Computer-Aided Discovery of Anti-Inflammatory Thiazolidinones with Dual Cyclooxygenase / Lipoxygenase Inhibition.

11:30 - 11:50   Oral Communication
Anna Yu. Golovacheva, Research Computing Center, Moscow State University, Moscow, Russia.
A new method to estimate stability of chelate complexes and its application for HIV-1 integrase inhibitor design.

11:50 - 12:10   Oral Communication
György Dormán, Targetex, Hungary.
Grid aided computer system for accelerated anti-cancer drug design: CancerGrid

12:10 – 12: 30   Oral Communication
Olga N. KOBOROVA, Institute of Biomedical Chemistry Rus. Acad. Med. Sci., Moscow, Russia.
IN SILICO METHOD FOR IDENTIFICATION OF PROMISING ANTICANCER TARGETS
 
12:30 - 14:00   Lunch

Computer-Aided Drug Discovery (II)
Chairs: D. Domine and D.W. Oliver
 
14:00 - 14:45   Major Talk
Pekka Tiikkainen, University of Turku and VTT Medical Biotechnology, Turku, Finland.
Critical Validation of Virtual Screening Methods Against the MUV Dataset

14:45 - 15:15   Major Talk
Anil Kumar Saxena, Central Drug Research Institute, Lucknow, India.
Moleculer Modeling and Docking Studies on HSP90 Inhibitors.

15:15-15:35   Oral Communication
Annick Panaye, ITODYS, University Denis Diderot, CNRS Paris, France.
Classification of the estrogen receptor binding affinity of xenobiotics from a mixed 2D-substructural and 3D-parametric approach.
 
15:35 - 16:05   Coffee Break

Drug Design & Discovery Applications (I)
Chair: J.P. Doucet
 
16:05 - 16:50   Plenary Lecture
David MANALLACK. Faculty of Pharmacy and Pharmaceutical Sciences, The University of Melbourne, Melbourne, Australia.
The pKa Distribution of Drugs: Application to Drug Discovery

16:50 - 17:20   Major Talk
Douglas W. Oliver, Faculty of Health Sciences, North-West University, Potchefstroom, South Africa.
OZONE IN MEDICINAL RESEARCH AND APPLICATION

17:20 - 17:50  Presentation of CMTPI-2011
 
19:30   Gala Dinner
 

08.07.2009, Wednesday
 
Drug Design & Discovery Applications (II)
Chairs: A. Geronikaki and I. Yalcin

09:00 - 09:30   Major Talk
Vladimir A. Palyulin, Department of Chemistry, Moscow State University, Moscow, Russia.
EFFICIENT 2D APPROACHES TO VIRTUAL SCREENING: MFTA-AND FRAGMENT-BASED TECHNIQUES.

09:30 – 10:00   Major Talk
Umpei Nagashima, Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki, Japan.
Molecular Orbital Calculation for Large Molecule with Sakurai-Sugiura Method on Grid Computing Environment

10:00-10:20   Oral Communication
Petko I. Petkov, Laboratory of Mathematical Chemistry, Bourgas As. Zlatarov University, Bourgas, Bulgaria.
Mechanistically Based Categorization of Aromatase Inhibitors.
 
10:20 - 10:50   Coffee Break

Drug Design & Discovery Applications (III)
Chairs: M.C. Ferreira and K. Funatsu
 
10:50-11:10   Oral Communication
Dimitry A. Filimonov, Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Moscow, Russia.
QNA Based “Star Track” QSAR Approach.

11:10 - 11:30  Oral Communication
Semra Sardas, Marmara University, Faculty of Pharmacy, Toxicology Department, Istanbul, Turkey.
Serious Adverse Drug Events in Currently Marketed Biotechnology Products.

11:30 - 11:50   Closing of the Symposium
 
12:00 - 14:00   Lunch

End of meeting