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CMTPI 2003, Thessaloniki, Greece
17-19 September 2003
Oral presentationsThe following topics will be presented as platforms :
(Classification: alphabetic order of the presenters) Zherlock - An open source data analysis tool
Bjψrn K. Alsberg, Lars Kirkhus & Reidar Hagen
Department of Chemistry, Norwegian University of Science and Technology, Division of Physical Chemistry, Sem Sζlands vei 14, 7491 Trondheim, Norway
Network for Computation and Visualization of Molecules
Horst Bφgel & M. Fedorovsky
Martin-Luther-University Halle-Wittenberg, Institute of Organic Chemistry, Kurt-Mothes-Str. 2, D-06120 Halle (Germany)
Computer predicting of biotransformation potential from molecular structure
Yulia Borodina, A. Sadym, D. Filimonov & V. Poroikov
V.N. Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, 10 Pogodinskaya Str., Moscow 119121, Russia
Boosting the limits in bioactivity prediction: dream or reality for v-HTS ?
Jacques R. Chrιtien, M. Pintore, F. Ros, N. Piclin, A. Deman, C. Wechman & N. Artemenko.
BioChemics Consulting, Innovation Center, 16 rue L. de Vinci, 45074 Orlιans Cedex 2, France & CBI / Chemometrics and BioInformatics, Universitι d’Orlιans, France
The Comparative Toxicogenomics Database (TM)
Glenn T. Colby 1, Carolyn J. Mattingly1, Michael C. Rosenstein1, David W. Towle 1, John N. Forrest2 & James L. Boyer 2
1 Mount Desert Island Biological Laboratory, PO Box 35, Old Bar Harbor Rd., Salsbury Cove, ME, 04672 USA, 2 Yale University School of Medicine, 333 Cedar St., New Haven, CT, 06520 USA
From LogP to Computational Titration: Using a Natural Force Field to Predict Binding Affinity of Protein-Ligand Complexes
Pietro Cozzini 1, Micaela Fornabaio 2, Francesca Spyrakis 2, Glen E Kellogg 3, Donald J.Abraham 3 & Andrea Mozzarelli 2
1Molecular Modelling Laboratory - Dept. of General and Inorganic Chemistry, University of Parma, 43010 Parma, Italy, 2 Dept. of Biochemistry and Molecular Biology, National Institute for the Physics of Matter, University of Parma, 43010 Parma, Italy, 3 Dept. of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23298
Identification of the bioaccumulation profile of chemicals: challenges and pitfalls
Sabcho Dimitrov 1, Todor Pavlov 1, Nadezhda Dimitrova 1, Galja Stoyanova1, Gilman Veith 2 and Ovanes Mekenyan 1
1Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, 8010 Bourgas, Bulgaria, 2 U.S.EPA, Mid-Continent Ecology Division, 6201 Congdon Blvd, Duluth, MN 55804, U.S.A
Application of Privileged Fragment Identification to Drug Discovery
Daniel Domine, Cedric Merlot, Christophe Cleva, Jean Bunn, Wolfgang Sauer, Eric Sebille & Dennis J. Church
Scientific Computing and Biochemical Pharmacology Groups, Serono Pharmaceutical Research Institute, Geneva, Switzerland
On The QSAR Studies of Non-Nucleoside Inhibitors of HIV Reverse Transcriptase : The Hydrophobic Effect
Latifa Douali & Driss Cherqaoui
Dιpartement de Chimie, Facultι des Sciences Semlalia BP 2390 Universitι Cadi Ayyad, Marrakech, Morocco
Web-based cheminformatics tools supporting drug design and development at Novartis
Peter Ertl
Novartis Institute for Biomedical Research, WKL-125.14.20, CH-4002 Basel, Switzerland
Understanding the structural contribution to toxicity. The TOPS-MODE approach
Ernesto Estrada
RIAIDT, University of Santiago de Compostela, Santiago de Compostela 15706, Spain & SEAC, Unilever Colworth, Sharnbrook, MK44 1LQ, UK
New Fuzzy Logic Strategies for Bio-molecular Recognition
Thomas E. Exner1, Matthias Keil2 & Jόrgen Brickmann3
1Mathematical Chemistry Research Unit, Department of Chemistry, University of Saskatchewan, 110 Science Place, Saskatoon, SK, S7N 5C9, Canada, 2 Tripos Inc., 1699 South Hanley Road, St. Louis, Missouri, 63144, USA 3Department of Physical Chemistry, Darmstadt University of Technology, 64287 Darmstadt, Germany
Non-nucleoside Inhibitors of HIV-1 Reverse Transcriptase. A Comparative Study Based on 3D-QSAR and docking
BoTao Fan1, HaiFeng Chen1,2,Xiaojun Yao1, Qiang Li2, ShenGang Yuan2, A. Panaye1 & J.P. Doucet1
1ITODYS, CNRS UMR 7086, Universitι Paris 7, 1, rue Guy de la Brosse, 75005 Paris, France, 2Key Laboratory of Computer Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, 200032, P. R. China
PASS-based self-consistent regression for QSAR/QSPR problems
Dmitri A. Filimonov, Alexey A. Lagunin & Vladimir V. Poroikov
Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Pogodinskaya Street, 10, Moscow, 119121, Russia
Hits or misses? Selecting compounds for gene family targeted HT
Martyn G. Ford
Centre for Molecular Design, University of Portsmouth, King Henry Building, King Henry 1 Street, Portsmouth, Hants. PO1 2DY, UK
Application of Self Organizing Map Algorithm combined with Structuring Index to characterize strawberry variety aroma by SPME/GC/MS
Jean-Luc Giraudel, Virginie de Boishebert & Michel Montury
Equipe Pιrigourdine de Chimie Appliquιe (EPCA), LPTC, Universitι Bordeaux 1 - CNRS (UMR 5472), BP 1043, 24001 Pιrigueux Cedex, France
A Stochastic Method to distinguish between drugs and non-drugs
Anwar Rayan, Dinorah Barasch, Gadi Brinker, Ayelet Cycowitz, Inbal Geva-Dotan, Andrea Scaiewicz & Amiram Goldblum
Department of Medicinal Chemistry, School of Pharmacy, Hebrew University of Jerusalem , Jerusalem, Israel 91120
Molecular properties calculation using quantum chemistry free resources from the Internet
Nathalie Marchand-Geneste & Alain Carpy
LPTC- UMR 5472 CNRS- Universitι Bordeaux I- 351, cours de la Libιration- 33405 Talence Cedex, France
OpenMolGRID, a GRID based system for solving large-scale drug design problems
Αkos Papp, άrge Lαszlσ, Istvαn Bαgyi, Gιza Ambrus-Aikelin & Ferenc Darvas
ComGenex, Inc. H-1027, Budapest, 33-34 Bem rkp
NO3- reduction by nitrate reductase enzyme
M. Leopoldini & N. Russo
Dipartimento di Chimica and CCAPPD-Centro d’Eccellenza MURST, Universitΰ della Calabria, I-87030 Arcavacata di Rende, Italy
Decision Forest in the toxicological field of SAR land – Show me the confidence
Weida Tong, Qian Xie, Huixiao Hong, Hong Fang & Roger Perkins
National Center for Toxicological Research, FDA, 3900 NCTR Rd., HFT020, Jefferson; AR 72079, USA
On Zagreb Complexity Indices
Nenad Trinajstic, Sonja Nikolic, Goran Kovacevic & Ante Milicevic
The Rugjer Boskovic Institute, Bijenicka 54, P.O. Box 180, HR-10002 Zagreb, Croatia
Halogenated Aliphatic Toxicity QSARs Employing Metabolite Descriptors
S. Trohalaki1, R. Pachter2,† K.T. Geiss3 & J.M. Frazier
1The Anteon Corporation, 5100 Springfield Pike, Dayton, OH 45431-1231, USA, 2Materials & Manufacturing and ‡Human Effectiveness Directorates, Wright-Patterson Air Force Base, OH 45433, USA, 3Air Force Research Laboratory, †
Prediction of substances of weak toxicity from their chemical structures. An epidemiological approach
Kunihiko Yano & Kenji Yano
Yano Research Laboratory, 5234-8 Oba, Japan 251-0861
Poster presentations
Up now, the following topics will be presented as posters :
(Classification: alphabetic order of the presenters)
Hierarchic System of QSAR Models (1D-4D) on the Base of Simplex Representation of Molecular Structure
A.Artemenko, V.Kuz’min, E.Muratov, V.Chelombit‘ko & A.Zheltvay
A.V.Bogatsky Physico-Chemical Institute NAS of Ukraine, 65080, Lustdofskaya doroga 86, Odessa, Ukraine
A Fourier Correlation Method for Searching Small Molecule 3D Databases
Andreas Athanasopoulos & Dave Ritchie
Department of Computing Science, University of Aberdeen, Aberdeen AB24 3UE, Scotland, UK
Identifying the binding mode of a molecular scaffold, a way to overcome uncertainty in docking results
Doron Chema1,2, Doron Eren3, Yayon Avner3, David Marcus1, Yaakov Cohen1, Amiram Goldblum1 & Andrea Zaliani4
1Department of Medicinal Chemistry and the David R. Bloom Center for Pharmacy, School of Pharmacy, Hebrew University of Jerusalem 91120, Israel, 2School of Chemistry, Tel Aviv University, Rabat Aviv, Tel Aviv 69978, Israel, 3Prochon Biotech LTD, 4Lilly Forschung GmbH Essener Str. 93 22419 Hamburg, Germany.
A QSAR Model for Predicting the Acute Toxicity of Pesticides to Gammarids
James Devillers
CTIS, 3 Chemin de la Graviθre, 69140 Rillieux La Pape, France
Prediction of protein domain boundaries from sequence alone
Oxana V. Galzitskaya & Bogdan S. Melnik
Institute of Protein Research, Russian Academy of Sciences, 142290, Pushchino, Moscow Region, Russia
Fast accurate atomic and partial orbital charges computations for QSAR
I.A. Gusarova, P.E. Kuznetsov & S.M. Rogacheva
Department of Biochemistry and Biopysics, Department of the General and Inorganic Chemistry, Saratov State University, 83 Astrahanskaya st. 410026 Saratov, Russia
Using the Internet-based technologies in the search of correlation between molecular shape and anesthetic activity
Pavel P. Isaev1, Galina A. Isaeva2 & Victor P. Isaev1
1Department of Mathematical Physics and Information Technologies, Kostroma State University, 156001, ul. Pervogo Maya, 14, Russia, 2Department of Anatomy and Physiology, Kostroma State University, 156001, ul. Pervogo Maya, 14, Russia
Effective screening of antiallergic/antiasthmatic substances with help of PASS system
V.L.Kovaleva, E.V.Shilova, T.A.Gloriosova & L.V.Goncharenko
NRC BAC (Moscow region), Institute of Biomedical chemistry (Moscow), Russia
Investigation of Antiviral Activity Using 2D-4D QSAR Approach on the Base of Simplex Representation of Molecular Structure
E.Muratov1, V.Kuz’min1, A.Artemenko1, V.Lozitsky2, A.Fedchuk2 & R. Lozitska1
1A.V.Bogatsky Physico-Chemical Institute NAS of Ukraine, 65080, Lustdofskaya doroga 86, Odessa, Ukraine, 2Ukrainian Research Anti-Plague Institute, Odessa, Ukraine
Assessment of the biological action of agrochemical compounds on the pacemaker regularity and strength in the heart of the bee, Apis mellifera macedonica*
C. D. Papaefthimiou & G. T. Theophilidis
Laboratory of Animal Physiology, Department of Zoology, School of Biology, Aristotle Univ. of Thessaloniki, 54124, Greece
A novel method for GPCR recognition and family classification using fingerprints derived from profile hidden Markov models
P.K. Papasaikas, P.G. Bagos, Z.I. Litou & S.J. Hamodrakas
Department of Cell Biology and Biophysics, Faculty of Biology, University of Athens, Athens 157 01, Greece
Computer generation of metabolites for drug-like molecules
A.V. Sadym, Y.V. Borodina, A. Dmitriev, V.G. Blinova1, D.A. Filimonov & V.V. Poroikov
Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Pogodinskaya Str., 10, Moscow, 119121, Russia 1 All-Russian Institute for Scientific and Technical Information, 20 Usievicha Str., Moscow 125190, Russia
A Comparative Molecular Field Analysis (CoMFA) Model for a large structurally diverse set of natural, synthetic and environmental androgens
W. Tong, Huixiao Hong, Hong Fang, Qian Xie, Roger Perkins, Daniel M Sheehan
National Center for toxicological Research, FDA, Jefferson, Arkansas, USA 3900 NCTR Rd., HFT020, Jefferson; AR 72079; USA
Valence Topological Charge-Transfer Indices for Dipole Moments
Francisco Torrens
Institut Universitari de Ciθncia Molecular, Universitat de Valθncia, Dr. Moliner 50, E 46100 Burjassot (Valθncia), Spain
Assessment of the effects of herbicides on the nervous system of the beetle Tenebrio Molitor
Georgia. V. Zafeiridou & G. T. Theophilidis
Laboratory of Animal Physiology, Department of Zoology, School of Biology, Aristotle Univ. of Thessaloniki, 54124, Greece
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