56.
Bruni A. T., Ferreira M. M. C., "Optical Activity of Omeprazole and Analogues". Istanbul, Turkey, 05-10/09/2004: 15th European Symposium on Quantitative Structure-Activity Relationships and Molecular Modeling (Euro QSAR 2004): QSAR and Molecular Modelling in Rational Design of Bioactive Molecules. Book of Abstracts, (2004). Poster A40.

Here below ais a simplified version of the conference home page which can be found at:  http://www.euro-qsar2004.org/

          Dear Colleagues,

          The Organizing Committee cordially invites you to attend the 15th European Symposium on QSAR (Quantitative Structure-Activity Relationship) and Molecular Modelling that will be held in Istanbul on 05-10 September 2004, which is organized by the collaboration of the International QSAR and Modelling Society.

          The "European Symposia on QSAR and Molecular Modelling" are major scientific events that have been organized in different cities of Europe since 1973. They have a fascinating scope at rational approaches on Drug Design and worldwide attendance from both industry and academia.

          The 15th European Symposium on QSAR and Molecular Modelling will continue the same tendency by offering a scientific programme covering the most recent and advanced researches on abroad range of topics in the field of Computer-Aided Drug Design and Development by leading international experts.

          Besides the scientific aspects of the programme you will have a chance appreciate one of the most ancient metropolises of the world. 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. Istanbul, a city where the two continents meet, is chosen as the site of Symposium because of its history, culture, tradition and natural beauty. It is also a city where the heart of the Turkish Pharmaceutical Industry is located.

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

          We look forward to welcoming you in Istanbul.
 

Prof. Dr. Esin AKI-SENER

Chair

Prof. Dr. Ismail YALCIN

Co-Chair

Chair          :  Esin AKI-SENER  Ankara University
Co-Chair  :  Ismail YALCIN  Ankara University

   Altan DEMIRDERE  Novartis
   Ahmet ESEN  Pfizer
   Osman GUNER  Accelrys
   Tanil KOCAGOZ  Salubris
   Selcuk METINER  Pharm. Manufact. Assoc.
   Ozlem TEMIZ-ARPACI  Ankara University
   Tandogan TOKGOZ  Pharm. Manufact. Assoc.
   Ozer TUMER  Eczacibasi
   Ilkay YILDIZ-OREN  Ankara University

SCIENTIFIC ADVISORY BOARD

   Agrafiotis, Dimitris K.  USA
   Botta, Maurizio  Italy
   Buyukbingol, Erdem  Turkey
   Charton, Marvin  USA
   Cruciani, Gabriele  Italy
   Ecker, Gerhard  Austria
   Folkers, Gerd  Switzerland
   Ford, Martyn  UK
   Fujita, Toshio  Japan
   Goldblum, Amiram  Israel
   Goodford, Peter  UK
   Gundertofte, Klaus  Denmark
   Hansch, Corwin  USA

   Hoeltje, Hans-Dieter  Germany

   Karolak-Wojciechowska, Janina  Poland
   Kier, Lemont  USA
   Kobayashi, Toshi-hiko  Japan
   Kubinyi, Hugo  Germany
   Kulkarni, Vithal M.  India
   Livingstone, David  UK
   Martin, Yvonne.C.  USA

   Oprea, Tudor  USA
   Palyulin, Vladimir  Russia
   Sanz, Ferran  Spain
   Simon, Zeno  Romania
   Sippl, Wolfgang  Germany

   Snyder James P.  USA
   Testa, Bernard  Switzerland
   Timmermann, Henk  Netherlands
   Tropsha, Alexander  USA
   Van Drie, John  USA
   van de Waterbeemd, Han  UK
   Wermuth, Camille G.  France
   Winkler, David  Australia

DATES  05-10 September, 2004

VENUE   The Harbiye Museum and Congress Center, Istanbul - Turkey

CHAIR   Prof. Dr. Esin AKI-SENER    esin@euro-qsar2004.org
CO-CHAIR  Prof. Dr. Ismail YALCIN         ismail@euro-qsar2004.org

          Ankara University, Faculty of Pharmacy
          Department of Pharmaceutical Chemistry
          Tandogan 06100 Ankara-Turkey
          Phone : +90-312-223-6940
                        +90-312-223-9253
          Fax      : +90-312-223-6940

SYMPOSIUM SECRETARIAT

Armoria Congress / Euro-QSAR 2004
Turan Güneþ Blv. 28/3 B Blok 06550
Çankaya - Ankara - Turkey
Phone: + 90-312-441-5686
Fax     : + 90-312-441-5838
E-mail : armoria@euro-qsar2004.org
              armoria@armoriatravel.com

05 September 2004 Sunday
13:30-16:30  Registration
16:30-17:00  Opening Ceremony
17:00-17:30  40 Years Celebration of QSAR
17:30-18:30  Opening Lecture
Corwin HANSCH, USA
"40 Years with QSAR”
Chair: Hugo KUBINYI (Germany)
18:30-20:30  Welcome Reception

06 September 2004 Monday
Session-I  QSAR
Chairs: Toshio FUJITA (Japan), Ferran SANZ (Spain)
09:00-09:40  Plenary Lecture
Alexander Tropsha, USA
"The Predictive QSAR Modeling Workflow and its Application to Drug Discovery"
09:50-10:10  Scott BOYER, Sweden
"Novel Descriptor Generation for the Prediction of hERG Binding from Chemical Structure"
10:15-10:30  Coffee Break
10:30-10:55

Hugo KUBINYI, Germany
"Validation and Predictivity of QSAR Models"
11:00-11:25  David LIVINGSTONE, UK
"Building Models – Step Forwards, Step backwards, but Step Wisely!"
11:30-11:55  Alka KURUP, USA
"An integrative approach to Drug Discovery and Design: Bio-Loom and CQSAR"
12:00-14:00  Lunch and Exhibition Break
Session-II  Chemical Properties, QSPR
Chairs: Martyn FORD (UK), Satya Prakash GUPTA (India)
14:00-14:40  Plenary Lecture
Gabriel Cruciani, Italy
"MetaSite, a suite for metabolism prediction ‘in silico'"
14:50-15:10  David Alan WINKLER, Australia
"Towards 'Universal' Structure-Activity Modelling Descriptors"
15:15-15:40

Amiram GOLDBLUM, Israel
"Screening Molecules for their Drug Like Index"
15:45-16:00  Coffee Break
16:00-16:25  Marvin CHARTON, USA
"The Nature of Topological Parameters: Further Evidence"
16:30-16:55

Pranas JAPERTAS, Canada
"Automated Development of Predictive Algorithms Using ADME Data"
18:30-22:00  Cultural Evening

07 September 2004 Tuesday
Session-III  Chemistry and Biology Interface, CBI
Chairs: Hans-Dieter HÖLTJE (Germany), Cynthia SELASSIE (USA)
09:00-09:40  Plenary Lecture
Sir Tom Blundell, UK
"High-throughput crystallography for drug discovery: opportunities and challenges"
09:50-10:10

Wolfgang SIPPL, Germany
"Setting up a simulation system for G-protein coupled receptor modelling"
10:15-10:30  Coffee Break
10:30-10:55  Gerhard ECKER, Austria
"Artificial neural networks for identification of new modulators of multidrug resistance"
11:00-11:25  Holger GOHLKE, Germany
"Influence of complex formation on protein flexibility investigated by a molecular framework approach"
11:30-11:55

Hugues Olivier BERTRAND, France
"Molecular Determinants of Ligand Selectivity in a Vertebrate Odorant Receptor"
12:00-14:00  Lunch and Exhibition Break
14:00-15:30  Poster Session-A
Session-IV  Chemistry and Biology Interface, CBI
Chairs: Amiram GOLDBLUM (Israel), Antonia T.-do AMARAL (Brazil)
15:30-16:10  Plenary Lecture
Marcel Verdonk, UK
"Virtual and Crystallographic Screening of Low Molecular Weight Compounds"
16:20-16:45  Renate Griffith, Australia
"Design of Inhibitors of the Kit Receptor Tyrosine Kinase"
16:50-17:05  Coffee Break
17:05-17:30  Jörg WEISER, Germany
"Flexible Induced Fit Docking of Ligands to Enzyme Active Sites"
17:35-18:00  Erdem BUYUKBINGOL, Turkey
"Adaptive Neuro-Fuzzy Inference (ANFIS) Application to PCP-based NMDA Receptor Antagonists"

08 September 2004 Wednesday
Session-V  Combinatorial Chemistry, CC
Chairs: Johann GASTEIGER (Germany), Erdem BUYUKBINGOL (Turkey)
09:00-09:40  Plenary Lecture
Lutz Weber, Germany
"Fractal Theory Applied to Structure-Activity Relationships"
09:50-10:10

Ismael ZAMORA, Spain
"Grid Bases Scaffold Analysis: Bioisosterism and scaffold hopping"
10:15-10:30  Coffee Break
10:30-10:55  Jordi TEIXIDO, Spain
"Diversity of Full-Array Focused Selections in Combinatorial Library Design of Analogs"
11:00-11:25

Torbjörn LUNDSTEDT, Sweden
"A multivariate QSAR strategy, or from peptides to LMW binders"
11:30-11:55

Alexandre VARNEK, France
"In silico Design of New Compounds Using Fragment Descriptors"
12:00-14:00  Lunch and Exhibition Break
14:30-19:30  Excursion

09 September 2004 Thursday
Session-VI  Computer Aided Drug Design, CADD
Chairs: Dimitris AGRAFIOTIS (USA), Anna Tsantili-KAKOULIDOU (Greece)
09:00-09:40  Plenary Lecture
Hans Joachim Böhm, Switzerland
"Structure-Based Approaches in Lead Generation"
09:50-10:10  Thierry LANGER, Austria
"High Throughput Pharmacophore Model Generation from Ligand-Target Complexes as a Basis for Activity Profiling Structure-Based Approaches in Lead Generation"
10:15-10:30  Coffee Break
10:30-10:55  Dragos HORVATH, France
"Pharmacophore-Based Virtual Screening: Strengths and Limitations of the Computational Exploitation of the Pharmacophore Concept"
11:00-11:25  Pavel POSPISIL, Switzerland
"Including Tautomery in QSAR and Docking"
11:30-11:55

Hanoch SENDEROWITZ, Israel
"KI Predictions for Ligands Docked into Target Proteins"
12:00-14:00  Lunch and Exhibition Break
14:00-15:30  Poster Session-B
Session-VII  Computer Aided Drug Design, CADD
Chairs: Ferenc DARVAS (Australia), Torbjörn LUNDSTEDT (Sweden)
15:30-16:10

Plenary Lecture
Klaus Gundertofte, Denmark
"Application of Pharmacophore Methods in the Study of Target Selectivity of Ligands"
16:20-16:45

Juswinder SINGH, USA
"Structural Interaction Fingerprint (SIFt): A Novel Method for Analyzing Three-Dimensional Protein-Ligand Binding Interactions"
16:50-17:05  Coffee Break
17:05-17:30  Richard D. CRAMER, USA
"Topomers: Validation of a Novel 3D Shape Similarity Approach for Lead-“Hopping” and Optimization"
17:35-18:00  Andrea TAFI, Italy
"Issues inherent in the rational design of azole antifungal agents"
20:00-23:30  Gala Dinner

10 September 2004 Friday
Session-VIII  Emerging Technologies, ET
Chairs: David Alan WINKLER (Australia), Osman GUNER (USA)
09:00-09:40

Plenary Lecture
Tudor OPREA, USA
"Mining Large Chemical Spaces in Lead and Drug Discovery"
09:50-10:10

Dimitris AGRAFIOTIS, USA
"From Distances to Coordinates... and Back Again"
10:15-10:30  Coffee Break
10:30-10:55

Timothy CLARK, Germany
"A new approach to virtual screening using pattern recognition, quantum mechanics and mathematical representation of molecular surfaces"
11:00-11:25  Kohtaro YUTA, Japan
"Integrated insilico Screening and Drug Design System - Activity, ADME, Toxicity, Property Analysis and Prediction"
11:30-11:55

Martyn FORD, UK
"Emergent Markov Technology for Analysis of the Dynamic Behaviour of Simple and Complex Systems"
12:00-12:30  Closing Remarks
12:30-13:30  Closing Party

QSAR
QSAR Methodology
QSAR Applications
3D-QSAR, Methodology and Applications
Tautomers in 3D-QSAR and Docking
QSAR in Agro, Environmental Sciences, Material Science

Computer-Assisted Drug Design   (CADD)
Virtual High-Throughput Screening
Structure-Based Drug Design
Scoring Functions
Pharmacophore Analyses and 3D Searches

Combinatorial Chemistry  (CC)
Fragment-Based Combinatorial Library Design
Reactant-Based Combinatorial Library Design
Diversity Assessment
Library Analysis and Profiling

Chemical Properties   (QSPR)
Predictive Toxicology
ADME/Tox Models
Assessment of Drug-Like Characteristics
New Descriptors

Chemistry and Biology Interface  (CBI)
NMR and HTX in Drug Research
Chemogenomics, Pharmacogenomics
Computational Proteomics
Protein Folding

Emerging Technologies   (ET)

1. List of Accepted Presentations for Poster Session A (Tuesday)

2. List of Accepted Presentations for Poster Session B (Thursday)

List of Accepted Presentations for Poster Session A (Tuesday)
Important! At least one of the presenting authors must be registered for the Euro-QSAR 2004 Symposium by 16 August 2004. Papers attributed to presenting authors not registered by this date will be considered withdrawn and will not appear in the program or the abstract book.
The poster board size is 90cm (width) x 140cm (height) and all materials must fit within this space

A1
 

 Compartment model for kinetics and toxicity of insecticides utilizing Caterpillar MidgutS Ex Vivo
Guy Smagghe, Kathleen Van Loocke, Nick De Regge, Heidi Wouters and Jean-Pierre Ottoy
A2
 

 Classification And Regression Trees (CART) in the prediction of gastro-intestinal absorption of pharmaceuticals
E. Deconinck, D.L. Massart and Y. Vander Heyden
A3
 

 Multidimensional QSAR of Diacylhydrazine Toxicity in Beet Armyworm, Rice Stem Borer and Colorado Potato Beetle
Guy Smagghe, Yoshiaki Nakagawa and Robert E. Hormann
 

A4
 QSPR applications of MARS for chromatographic retention prediction
R. Put, Q.S. Xu, D.L. Massart and Y. Vander Heyden
A5
 

3D-QSAR CoMFA/CoMSIA studies on 4-aminoarylguanidines and 4-aminobenzamidines as Urokinase Plasminogen Activator Inhibitors
B. A. Bhongade and A. K. Gadad
A6
 

A QSAR Study on 2-methyl -1- substututed – imidazo [4,5-g] quinoline - 4,9 – dione derivatives for the discovery of novel anti-tumor drug
Arun K. Srivastava & Arbab A. Khan
A7
 

Recent Improvements in the GRID Force Field. 2. A New Angular Function Derived From Crystallographic Data for Describing Hydrogen Bonding Interactions of Covalently-Bonded Fluorine Atoms
Emanuele Carosati, Simone Sciabola and Gabriele Cruciani
A8

COMPUTER PREDICTING OF AROMATIC HYDROXYLATION SITE FOR DRUG-LIKE COMPOUNDS
A. V. Dmitriev, A.V. Rudik, Y.V. Borodina, D.A. Filimonov, V.V. Poroikov, V. G. Blinova, N.V. Kharchevnikova
A9

A NEW IN SILICO APPROACH FOR THE MUTAGENICITY PREDICTION
Alexey A. Lagunin, John Dearden, Dmitri A. Filimonov, Vladimir V. Poroikov
A10

COMPUTER PREDICTION OF HUMAN CARCINOGENICITY FOR CHEMICAL COMPOUNDS ACCORDING TO IARC CLASSIFICATION
Alexey V. Zakharov, Alexey A. Lagunin, Dmitri A. Filimonov, Vladimir V. Poroikov
A11  Using MIPSim and 3D-QSAR to study binding modes of HERG K + Channel Inhibitors
M. Barbany, J. Villà-Freix, F.Sanz, S.Boyer
A12

QSAR assisted description of potentiometric detection performance in narrow- and micro-bore HPLC used for screening of beta-adrenomimetics and beta-adrenoblockers
Grzegorz Bazylak
A13

Investigation of Nuclear Factor- k appa beta (NF- k b ) and DNA Interactions Using Macromolecular Docking and Simulation Experiments
Mahmud Tareq Hassan Khan, Arjumand Ather, Robarto Gambari
A14

Recent Improvements in the GRID Force Field. 1. The Docking Procedure GLUE.
Simone Sciabola, Massimo Baroni, Emanuele Carosati and Gabriele Cruciani
A15

QSPR/QSAR Study of Newly Prepared Coumarin Derivatives
Selma Špirtovic, Davorka Završnik, Samija Muratovic, Marica Medic Šaric
A16  A COMFA MODEL DERIVED FROM A HOMOLOGY MODEL: ACTIVATED Thrombin Activatable Fibrinolysis Inhibitor as an example.
Sven Grüneberg, Christopher Kallus, Herman Schreuder
A17

Modeling a Selective Access to Chiral Bicyclic Lactams
?aron Çatak, Hasan Çelik, Viktorya Aviyente
A18  The Structural Fluctuations in Relationship between Catalytic Activity and Deamidation Reaction in Triosephosphate Isomerase by Gaussian Network Model
F. A. S. Konuklar, V. Aviyente, T. Halilo?lu
A19

QSTR WITH EXTENDED TOPOCHEMICAL ATOM INDICES. 4. MODELING OF THE ACUTE TOXICITY OF PHENYLSULFONYL CARBOXYLATES TO VIBRIO FISCHERI USING PRINCIPAL COMPONENT FACTOR ANALYSIS AND PRINCIPAL COMPONENT REGRESSION ANALYSIS
Kunal Roy and Gopinath Ghosh
A20

The evaluation of lipophilic parameters and topological indices for a series of oxazolidinones
John M. Quigley and Áine M. E. Frewen
A21

Hierarchical PLS modelling of the oestrogenicity of a large diverse set of chemicals: comparison with the classical PLS approach
Taravat Ghafourian and Mark T.D. Cronin
A22

Inhibition of protein-protein interactions: the discovery of ß-catenin inhibitors by combining virtual and biophysical screening
Jean-Yves Trosset, Stefan Knapp, Claudio Dalvit, Laura Gianelli, Marina Fasolini, Marina Veronesi, Sergio Mantegani, Jürgen Moll, Michael Sundström, Pieter Stouten
A23

CoMSIA Study of Indole- and Benzimidazole-2-carboxamide-type NR2B Selective NMDA Receptor Antagonists
Ildikó Magdó, István Borza, Sándor Kolok, Anikó Gere, Csilla Horváth, Gizella Barta-Szalai, György Domány and György M. Keseru
A24

Using Dimensionality Reduction Techniques in Combination with Diversity Coverage to Improve Prediction Ability
Shi-Yi Yue, Pierre-Jean L'Heureux, and Yoshua Bengio
A25

pKa and logD high throughput prediction
Thierry Kogej and Sorel Muresan
A26

An Approach to Rapid Evaluations of Molecular Shape Similarity Index and 3D QSAR (Comparative Molecular Active Site Analysis: CoMASA)
Takayuki Kotani and Kunihiko Higashiura
A27

QSAR studies of nifuroxazide analogs with antimicrobial activity against multidrug-resistant Staphylococcus aureus
Andrea Masunari, Patricia Rezende and Leoberto Costa Tavares
A28

QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS FOR MELTING POINTS OF NEW IONIC LIQUIDS
Steven Trohalaki, Ruth Pachter, Greg W. Drake, and Tommy Hawkins
A29

Quantum chemically based prediction of solubilities, physiological partitioning and pKa for drug design and development
Andreas Klamt, Martin Hornig
A30

QSAR STRATEGY FOR THE DEVELOPMENT OF A GPCR FOCUSED LIBRARY, SYNTHESIS AND EXPERIMENTAL VALIDATION
Catherine Rolland, Rafael Gozalbes, Eric Nicolaï, Marie France Paugam, Laurent Coussy, Dragos Horvath, Frédérique Barbosa, Frédéric Revah and Nicolas Froloff
A31

CHEMINFORMATICS ANALYSIS OF NATURAL PRODUCTS WHAT CAN WE LEARN FOR THE DESIGN OF NEW DRUGS
Peter Ertl and Ansgar Schuffenhauer
A32

ANALYSIS OF THE SPECIES SELECTIVITY OF GUANIDINE-TYPE HISTAMINE H 2 RECEPTOR AGONISTS BY GPCR MODELING
Hendrik Preuß, Armin Buschauer and Stefan Dove
A33

QSPR prediction of aqueous solubility of steroids, barbiturates and sulfonamides: Comparison with Yalkowsky's method
Taravat Ghafourian and Akram Moeini
A34

A STRUCTURE-ACTIVITY RELATIONSHIP (SAR) STUDY OF QUINONE COMPOUNDS WITH TRYPANOCIDAL ACTIVITY
Aline T. Bruni, Fábio A. Molfetta, Káthia M. Honório, Albérico B.F. da Silva
A35

A QSAR STUDY OF 2-[[(2-PYRIDYL)METHYL]THIO]-1H-BENZIMIDAZOLES AGAINST HELICOBACTER PYLORI BACTERIA BY MEANS OF THEORETICAL CALCULATIONS
Aline T. Bruni, Albérico B.F. da Silva, Márcia M.C. Ferreira
A36

Antimicrobial peptide induces lethal membrane order and strain
Christian Appelt, Frank Eisenmenger, Peter Schmieder, Ronald Kühne and Arvid Söderhäll
A37

Analyses of the Partition Coefficient, Log P, using Ab Initio MO - SCRF Parameter and Accessible Surface Area of Solute Molecules
Hiroshi Chuman, Atsushi Mori, Hideji Tanaka, Chisako Yamagami, and Toshio Fujita
A38

MARS approach for Drug Discovery: Aiding Decision-Making in In-Silico ADME
Julen Oyarzabal and Joaquin Pastor
A39

McQSAR: A MULTICONFORMATIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ENGINE DRIVEN BY GENETIC ALGORITHMS
Mikko Vainio and Mark S. Johnson
A40

OPTICAL ACTIVITY OF OMEPRAZOLE AND ANALOGUES
Aline T. Bruni, Márcia M.C. Ferreira
A41

Modeling Aldose Reductase Inhibitory Activity of Pyrrol-1-yl-acetic Acid Derivatives by Means of Multivariate Statistics
Anna Tsantili-Kakoulidou, Ioannis Nicolaou, Demetris Vrakas and Vassilis J. Demopoulos
A42

SVM: a promising tool for resolving chemistry and medIcine problems
B. T. Fan, X. J. Yao, A. Panaye, J.P. Doucet, R. S. Zhang, H. X. Liu, M. C. Liu, Z. D. Hu
A43

Insight into Bioactivity and Metabolism of Human Glucagon Receptor Antagonists in Silico ADME methods
Haifeng Chen, Xiaojun Yao, Michel Petitjean, Hairong Xi, ShenGang Yuan, Annick Panaye, Jean-Pierre Doucet, Botao Fan
A44

MODELING THE CHIRAL RECOGNITION BY MACROCYCLIC ANTIBIOTIC VANCOMYCIN AS A CHIRAL SELECTOR
Cyril Bauvais, Florent Barbault, Michel Petitjean, Ying Zhu and Bo Tao Fan
A45

Molecular model of the LewisX-LewisX carbohydrate
Gourmala Chafika, Florent Barbault, Yong-Min Zhang, Said Ghalem and Bo Tao Fan
A46

VALIDATION OF CARBONYL GROUP ABSORPTION FREQUENCY, n C=O, AS A STRUCTURAL DESCRIPTOR FOR QSAR/QSPR STUDIES
Marcos Furlanetto, Andrea Masunari and Leoberto Costa Tavares
A47

FINGAL: A NOVEL APPROACH TO GEOMETRIC FINGERPRINTING AND A COMPARATIVE STUDY OF ITS APPLICATION TO 3D QSAR MODELLING
Nathan Brown, Ben McKay, and Johann Gasteiger
A48  In-house modelling of LogD 7.4 using Bayesian Regularized Neural Nets (BRNN). Assessment and Corrections of the errors of prediction.
Pierre Bruneau
A49

ISONICOTINIC ACID AS ACTIVE METABOLITE OF ANTITUBERCULOTIC ISONIAZID: RELATIONSHIPS BETWEEN MOLECULAR PROPERTIES AND ACTIVITIES COMPARING ANTIMYCOBACTERIAL DRUGS
Thomas Scior, Javier S. Garcés-Eisele, Jocelyn Juárez-Badillo, Adrian Castellanos-Uribe, Julian A. Yunes Rojas, Wolfhard Koch, Fernando Santiesteban -Llaguno
A50

A MULTIVARIATE ANALYSIS ON HIV-1 PROTEASE INHIBITORS AND RESISTANCE INDUCED BY MUTATION
Anna Maria Almerico, Antonino Lauria, Marco Tutone, Patrizia Diana, Paola Barraja, Alessandra Montalbano, Girolamo Cirrincione, Gaetano Dattolo
A51

A MODEL FOR DNA DAMAGE : QSARs FOR THE RATES OF REACTIONS OF ALCOHOLS WITH HYDROXYL RADICALS
Arzu Hatipo?lu and Zekiye Ç?nar
A52

Analysis of the relationship between toxicity and electronic, physico-chemical features of nicotine analogs
A.Z.JUMANAZAROVA
A53

Prediction of Human Cytochrome P450 Inhibition Using Support Vector Machines
Jan M. Kriegl, Thomas Arnhold, Bernd Beck, and Thomas Fox
A54

Quantitative Structure Activity Relationships and Molecular Docking of Antimalarial Tricyclic 1,2,4-Trioxane Derivatives
Sirirat Kokpol, Koonwadee Ratanasak, Somsak Tonmunphean, Vudhichai Parasuk
A55

MODELING THE OCTANOL-WATER PARTITION COEFFICIENT BY A MODIFIED MOLECULAR CONNECTIVITY INDEX
Milan Soskic and Dejan Plavsic
A56

Quantitative Structure Activity Relationship Study on HIV-1 integrase inhibitors by using CoMFA and CoMSIA techniques
Nadtanet Nunthaboot, Somsak Tonmunphean, Vudhichai Parasuk, Peter Wolschann and Sirirat Kokpol
A57

A QSAR STUDY ON THE KINETICS OF THE REACTIONS OF PHENOL DERIVATIVES WITH THE PHOTOGENERATED HYDROXYL RADICALS
Gülin Koçtürk, Nevim San, Zekiye Ç?nar
A58

PREDICTING SUBSTRATE SPECIFICITY IN HIV-1 PROTEASE
Nevra Ozer, Celia A. Schiffer and Turkan Haliloglu
A59

Collective dynamics of large proteins from mixed coarse-grained elastic network model
Ozge Kurkcuoglu, Robert L. Jernigan, Pemra Doruker
A60  Enterprise Methodology for Prediction Accuracy: LogP, pKa and LogD
Robert DeWitte, Fedor Gorohov, Eduard Kolovanov
A61

Techniques for improving pKa prediction
Robert DeWitte, Fedor Gorohov, Eduard Kolovanov
A62

Techniques for improving LogP prediction
Robert DeWitte, Fedor Gorohov, Eduard Kolovanov
A63  ecdysteroid alkyl ethers – PREDIcTIVE 4D-QSAR/CoMFA, Synthesis, Receptor agonist activity AND post-synthetic EXPLANATORY 4d-qsar/CoMFA
Silvia Lapenna, Anna J. Barlow, Pensri Whiting, Robert E. Hormann and Laurence Dinan
A64

Tautomerism as a key feature for High Affinity GPCR-Ligands: the effect of Conjugated Donor – Acceptor Systems on the strength of the Hydrogen Bond Network
Andrea R Beccari, Alessio Moriconi, and Marcello Allegretti
A65

MOLECULAR MODELLING STUDIES ON THE HUMAN CYTOCHROME P450 1A2
Andrea Hombrecher and Hans-Dieter Höltje
A66

RAPID ASSESSMENT OF PHOTOBIOLOGICAL ACTIVITY, A COMPARATIVE EXAMPLE
Evgueni Kolossov and Andrew Lemon
A67

STATISTICAL ANALYSIS OF MODEL INSTABILITY
Evgueni Kolossov, Andrew Lemon and Dimitri Zouchski
A68

Drugs in the Central Nervous System. Structural patterns and physical/chemical properties
Anne Marie Munk Jørgensen, Jan Kehler and Kim Andersen
A69

THE EXTENT OF THE CORRELATION BETWEEN THE HINGE REGIONS AND THE BINDING CORE
Asl? Ertekin and Turkan Haliloglu
A70

EFFECT OF SOLID STATE PROPERTIES ON PREDICTION OF DRUG SOLUBILITY
Carola Wassvik, Ismael Zamora, Anders Holmén, Per Artursson
A71

QSAR Approaches to Epitope Prediction
Channa K. Hattotuwagama, Pingping Guan, Irini A. Doytchinova, Darren R. Flower
A72  A CoMFA model of non-peptide Angiotensin II type 2-receptor ligands
C. Sköld and A. Karlén.
A73

QSAR Study of some 4-hydroxycoumarins and their Condensation Products with Aromatic Aldehydes
Davorka Završnik, Samija Muratovic, Selma Špirtovic, Marica Medic Šaric
A74

PREDICTION OF ACTIVITY SPECTRA FOR SUBSTANCES USING NEW LOCAL INTEGRATIVE DESCRIPTORS
Dmitri A. Filimonov, Alexey A. Lagunin, Vladimir V. Poroikov
A75

MOLECULAR FIELD TOPOLOGY ANALYSIS (MFTA) AND MOLECULAR MODELLING: COMPARISON AND COMPLEMENTARITY
Eugene V. Radchenko, Maksim S. Belenikin, Arseny A. Sokolov, Vladimir A. Palyulin, and Nikolai S. Zefirov
A76

Molecular Modelling study of Enantiomeric Separation in HPLC
Gerd Menche and Hans- Dieter Höltje
A77

Identification of Frequent Hitters in Fluorescence-based assays
Gerhard Hessler, Friedemann Schmidt, Peter Crause
A78

Modelling the reactivity of new phosphorus-containing acrylates
Isa Degirmenci, Seyhan Salman, Duygu Avc?, Viktorya Aviyente
A79

Predicting Affinity of Human Catechol O-Methyl Transferase Ligands with an Approach Combining One- and Three-dimensional QSAR
Julius Sipilä and Jyrki Taskinen
A80

QSAR modeling of OATP-C substrates with response surface method based on a multivariate interpolation
Mine Yarim, Toru Kashima, Chosei Kaseda, Bruno Hagenbuch, Peter Meier-Abt, Gerd Folkers
A81

A Combinational Study to Understand Transmembrane Entry of Nuclear Localizing Anti-DNA Antibodies into Cells
Nese Akis, Nergis H. Aydogan, Matthew Baker, Mehmet Ali Tufekci, Michael P. Madaio
A82

MOLECULAR DYNAMICS SIMULATIONS ON METAL BINDING PEPTIDES
Nigar Kantarci, Candan Tamerler, Mehmet Sarikaya, Turkan Haliloglu, and Pemra Doruker
A83

QSPR study of silicone with respect to the validity of Log P as hydrophobicity descriptor and the correlation to skin permeation
P.H. Lansdell-Smith, J.C. Mitchell, R.M. Hyde
A84

PHARMACOGENOMICS OF CYTOCHROME P450 2D6: COMPUTATIONAL SEQUENCE-FUNCTION RELATIONSHIPS ANALYSIS
Romualdo Benigni and Alessandro Giuliani
A85

Improvements in CoMFA Modeling by Optimization of CoMFA Settings
Shane D. Peterson, Wesley Schaal, Anders Karlén
A86

QSAR modelling of the oestrogenic activities of a diverse set of chemicals determined in a reporter gene assay: comparison with receptor binding affinities
Taravat Ghafourian and Mark T.D. Cronin
A87

New POTENT bronchodilators bearing 2-aminothiazole group DIsCOVERED ON THE BASIS OF COMPUTER-AIDED prediction
Violetta L. Kovaleva, Athina Geronikaki, Ilya A. Krylov, ElenaV.Shilova, Ludmila V.Goncharenko, Vladimir V. Poroikov
A88

EVALUATION OF DIFFERENT COMPUTER PROGRAMS FOR PREDICTION OF MOLECULAR LIPOPHILICITY
Ana Mornar, Ivona Jasprica, Marica Medic-Šaric and Sonja Nikolic
A89

THE STRUCTURE- ACTIVITY RELATIONSHIPS OF QUINOLONE DERIVATIVES FOR ANTITRYPANOSOMAL ACTIVITY: ELECTRONIC-TOPOLOGICAL METHOD
Murat Saraco?lu, Fatma Kandemirli, Nataly Shvets, Anatoly Dimoglo
A90

Quantitative Structure–Micellization Relationship Study of Gemini Surfactants Using Genetic-PLS and Genetic-MLR
G. Absalan, B. Hemmateenejad, M. Soleimani, M. Akhond, R. Miri
A91

Application of ab initio Theory to QSAR Study of 1,4-Dihydropyridine-Based Calcium Channel Blockers Using GA-MLR and PC-GA-ANN procedures
Bahram Hemmateenejad, Mohammad A. Safarpour, Ramin Miri, Fariba Taghavi
A92

A New Approach to Build Chemistry Intuitive Predictive Models for Classification of Toxicity Endpoints
Chihae Yang, Glenn Myatt, Kevin Cross, Paul Blower, Donna Morrall
A93

ANTIOXIDANT AND FREE RADICAL-SCAVENGING ACTIVITIES OF HYDROXYBENZALACETONES
Chisako Yamagami, Noriko Motohashi, Akira Hamasaki and Takao Tanahashi
A94

Structure-Activity Relationships Analysis of New Schiff Bases of Hydroxysemicarbazide as Potential Antitumor Agents: Electronic-Topological Approach
F. Kandemirli, N. Atalay, N.M. Shvets, A.S. Dimoglo
A95

KINETIC CHARACTERIZATION OF PROTEIN TYROSINE PHOSPHATASE SHP-1 AND MUTANTS
Gülnur ARABACI, Kirk D. BEEBE & Dehua PE?
A96

HUMAN AND RAT 5-alpha-REDUCTASE COMPARATIVE INHIBITORY PHARMACOPHORE DEVELOPMENT
John B. Bremner, Jane Faragalla, Renate Griffith, Andrew Heaton
A97

DEVELOPMENT OF QSPR ALGORITHMS FROM P-gp TRANSPORT AND INHIBITION DATA
Remigijus Didziapetris, Pranas Japertas, Alanas Petrauskas
A98

ORAL BIOAVAILABILITY PREDICTION BASED ON QSPR INFORMATICS AND EXPERT KNOWLEDGE
Pranas Japertas, Donatas Zmuidinavicius, Remigijus Didziapetris
A99

IMPORTANCE OF METHOD FOR THE GENERATION OF QUANTUM CHEMICAL DESCRIPTORS
Tamás Körtvélyesi, Krisztina Nagy, Róbert Rajkó, Mária Molnár, Szilvia Petofi, István Pálinkó, József Molnár
A100

Prediction of the pharmacokinetic properties of the Sesquiterpene Lactones isolated from several Greek Centaurea sp., using the VolSurf procedure
Catherine Koukoulitsa, Helen Skaltsa, Gabriele Cruciani
A101

2D Quantitative Class-Activity Relationships Applications in High Throughput Screening and Physico-Chemical Profiling Data
K. Azzaoui, Meir Glick, A. Schuffenhauer, J. Davis, P. Acklin, and E. Jacoby
A102

APPLICATIONS OF THE SELF-ORGANIZING NEURAL NETWORKS FOR MODELING STERIC AND ELECTRONIC EFFECTS IN 4D-QSAR SCHEMES
A. Bak, J. Polanski, T. Magdziarz, R. Gieleciak
A103

Self-organizing Neural Networks (SOM) for Modeling Robust 3D and 4D-QSAR: Application to dihydrofolate reductase inhibitors
A. Bak, T. Magdziarz, R. Gieleciak, J. Polanski
A104

A COMBINED APPROACH TO BUILDING 3D-QSAR MODELS
Igor I. Baskin, Irina G. Tikhonova, Vladimir A. Palyulin and Nikolai S. Zefirov
A105

In-silico Kinase Profiling : Consensus QSAR as an optimally predictive modeling approach.
Frédéric Estienne, Nicolas Baurin, Paul Fogel, Olivier Courtin, Sylvain Nicolas, Laurent Schio, Jacques Lavayre, Claude Luttmann
A106

Reducing CYP-2 liabilities using pharmacophore hypotheses derived from protein structures and inhibitors
Litai Zhang and Akbar Nayeem
A107

ROLE OF HYDROPHOBICITY IN THE DESIGN OF CYCLIC UREA HIV-1 PROTEASE INHIBITORS USING COMPARATIVE QSAR (CQSAR)
Rajni Garg and Barun Bhhatarai
A108

In silico assessment of human microsomal stability of new chemical entities
V. V. Mihaleva, R. Wehrens, L. M. C. Buydens, L. Ridder, J. Baker and R. Bursi
A109

Cytotoxicity, QSAR and Intercalation Study of New Diindenopyridine Derivatives
Ramin Miri, Katayoun Javidnia, Bahram Hemmateenejad, Ali Azarpira and Zahra Amirghofran
A110

COMPUTATIONAL MODELING OF INTERACTIONS OF AMINO ACIDS WITH METAL IONS: II. CYSTEINE
Neslihan Canbek and Cenk Selçuki
A111

COMPUTATIONAL MODELING OF INTERACTIONS OF AMINO ACIDS WITH METAL IONS: I. GLYCINE AND ALANINE
Neslihan Canbek and Cenk Selçuki
A112  MOLECULAR MODELLING OF ENGINEERED NOBLE METAL-BINDING POLYPEPTIDES
Urantu O.S.Seker, Emre E. Oren, Cenk Selcuki, Candan Tamaerler and Mehmet Sar?kaya
A113

USE OF SUPERVISED PATTERN RECOGNITION TO MODEL LOCAL LYMPH NODE ASSAY DATA FOR FRAGRANCE MOLECULES
A. P. Borosy and G. Ellis
A114

CATABOL: multipathway simulation of abiotic molecular transformations
S. Dimitrov, T. Pavlov, J. Jaworska, O. Mekenyan
A115

A QUALITATIVE STUDY BETWEEN OPTICAL AND BIOLOGICAL ACITVITIES OF CANNABINOID COMPOUNDS
Aline T. Bruni, Káthia M. Honório,Agnaldo Arroio, Albérico B.F. da Silva
A116  Deriving mechanistically sound screening protocols for receptor mediated endpoints: I. ER binding affinity
Rositsa Serafimova, Patricia Schmieder, Hristo Aladjov, Zhulian Atanasov, Ovanes Mekenyan
A117

POPs: A QSAR System for Creating PBT Profiles of Chemicals and their Metabolites
O. G. Mekenyan, S.D. Dimitrov, T.S. Pavlov, Pete Robinson
A118

Skin sensitization potential modeling based on skin metabolism simulation and pattern recognition SARs
S. Dimitrov, L. Low, G. Patlewicz, P. Kern, G. Dimitrova, M. Comber, R. Phillips, J. Niemela, O. Mekenyan
A119

Database Mining Studies for Ligand Discovery EDULISS: A Descriptor Based Approach
Andrew C. Hinton, Paul Taylor and Malcolm D. Walkinshaw
A120

Isoform-Specific Structural Requirements for P450 Inhibition: New Structural Descriptors for QSAR Modelling
Catrin Hasselgren Arnby, Claire Gavaghan and Scott Boyer
A121

Use of onion design and hierarchical PLS modelling for the development of a QSAR predicting hERG activity
Claire L. Gavaghan, Catrin Hasselgren Arnby and Scott Boyer
A122

Support Vector Machine-Based Models for the Prediction of Mutagenic Activity
Lars Carlsson and Scott Boyer
A123

QUANTUM MECHANICAL STUDIES ON CISPLATIN-BASED ANTI-CANCER DRUGS
Ersin Yurtsever and Sefa Nur Demira?
A124

Parameter Client: Calculation of molecular descriptors in the Internet as a part of the Virtual Computational Chemistry Laboratory.
Vsevolod Tanchuk, Igor Tetko, Alexandr Sasko, Vladimir Prokopenko
A125

ALOGPS ( http://www.vcclab.org ) IS A FREE ON-LINE PROGRAM TO PREDICT LogP AND LogS OF CHEMICAL COMPOUNDS
Igor V. Tetko and Vsevolod Yu. Tanchuk
A126  Detection of prediction outliers in QSAR analysis using descriptor data only
Matthias Busemann and Knut Baumann
A127  xMaP: A novel 4D-QSAR technique based on molecular surface properties and conformer ensembles
Josef Scheiber, Nikolaus Stiefl and Knut Baumann
A128

DRIVING FORCES FOR THE DEVELOPMENT OF QSAR STUDIES IN BRAZIL IN THE LAST 15 YEARS
Antonia T.-do Amaral
A129

EVALUATION OF ALOGPS 2.1 IN ASTRAZENECA
Igor V. Tetko and Pierre Bruneau
A130

PreADME : PC-BASED PROGRAM FOR BATCH PREDICTION OF ADME PROPERTIES
Sung Kwang Lee, Gue Su Chang, In Hye Lee, Jae Eun Chung, Kil Yean Sung, Kyoung Tai No
A131

Conformational analysis of some new derivatives of 4-nitroimidazolyl-1,4-dihydropyridine-based calcium channel blockers
Ramin Miri, Bahram Hemmateenejad, Mohhamad A. Safarpour, Mehdi Khoshneviszadeh, Najmeh Edraki
A132

Molecular modeling and QSAR analysis of the anticonvulsant activity of some N-phenyl-N'-(4-pyridinyl)-urea derivatives
Ramin Miri, Bahram Hemmateenejad, Maryam Tabarzad, Mehrnaz Jafarpour, Farzaneh Zand
A133

Modeling blood-brain BARRIER PENETRATION using DESCRIPTORS COMPUTED BY THE DRAGON AND CERIUS2 pROGRAM
Bono Lucic, Damir Nadramija, Ivan Bašic, Dragan Amic and Nenad Trinajstic
A134

Structure-Activity Relationships revealed by 3D-QSAR for Metallocene based Olefin Polymerisation Catalysts
Victor L. Cruz, J. Ramos, S. Martinez , A. Muñoz-Escalona and J. Martinez-Salazar
List of Accepted Presentations for Poster Session B (Thursday)
Important! At least one of the presenting authors must be registered for the Euro-QSAR 2004 Symposium by 16 August 2004. Papers attributed to presenting authors not registered by this date will be considered withdrawn and will not appear in the program or the abstract book.

The poster board size is 90cm (width) x 140cm (height) and all materials must fit within this space
B1  COMPARISION OF BIACTIVE CONFORMERS WITH MODELS GENERATED BY THE SOFTWARE PACKAGE CATALYST
J. Kirchmair, C. Laggner and T. Langer
B2

Improved Knowledge-Based Scoring Functions for Virtual Screening Applications
Chrysi Kirtay and John B. O. Mitchell
B3

Molecular modeling studies of 3-4-diaryl-2H(5H)-furanones and cyclopentanones as Cyclooxygenase-2 inhibitors
A. K. Gadad, B. A. Bhongade and M. B. Palkar
B4

COMPUTATIONAL SEARCH FOR NOVEL NMDA- AND AMPA-RECEPTOR LIGANDS
Irina G. Tikhonova, Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov
B5

Similarity and Pharmacophoric Fingerprints. Identification of new Chemotypes in Library Focusing: a Workflow
Anne Goupil, Sonja Meddeb, Thierry Langer, Rémy Hoffmann
B6

DOCKING STUDY AND PHARMACOPHORE MODELS FOR LIGANDS ACTIVE ON D2 RECEPTOR
Liliana Ostopovici, T.I. Oprea, Maria Mracec, C. Bologa, M. Mracec
B7  CONFORMATIONAL ANALYSIS OF PIPERAZINE IMIDAZO[1,5-A]QUINOXALINE UREA DERIVATIVES ACTIVE ON THE CENTRAL BENZODIAZEPINE RECEPTOR
Ramona Rad, T.I. Oprea, Maria Mracec, and M. Mracec
B8

Rationalizing Inhibitor Potency for New Antimalarials: QSAR and Virtual Screening for DOXP-Reductoisomerase Inhibitors
Katrin Silber, Jochen Wiesner, Hassan Jomaa and Gerhard Klebe
B9

MOLECULAR MODELING AND COMPARATIVE ANALYSIS OF AMINO-TERMINAL DOMAIN OF NMDA, AMPA AND KAINATE RECEPTORS
Maksim S. Belenikin
B10

MOLECULAR MODELING OF STRUCTURAL ORGANIZATION OF IONOTROPIC GLUTAMATE RECEPTORS AND MODELING OF ION PASSING THROUGH ION CHANNEL
Maksim S. Belenikin, Vladimir A. Palyulin and Nikolai S. Zefirov
B11

COMPUTATION OF ELECTROTOPOLOGICAL STATE INDICES AND ITS IMPORTANCE IN THE MECHANISM OF Clostridium hystolyticum COLLEGENASE INHIBITION
Satya P.Gupta
B12

3D-QSAR Studies on Natural Acetylcholinesterase Inhibitors of Sarcococca saligna by Comparative Molecular Field Analysis (CoMFA)
Zaheer-ul-Haq, Bernd Wellenzohn, Somsak Tonmunphean, Asaad Khalid, M. Iqbal Choudhary and Bernd M. Rode
B13

Scoring functions, binding affinity prediction and 3 way PLS
Cornel Catana
B14

THE COMPARATIVE MOLECULAR SURFACE ANALYSIS: NEW FORMALSM AND APPLICATION IN 3D QSAR STUDIES
R. Gieleciak, T. Magdziarz, A. Bak, J. Polanski
B15

DOCKING of Two Novel Series of CAAX and FPP analogues as Farnesyl Protein Transferase Inhibitors
Perez Michel, Lamothe Marie and Schambel Philippe
B16

KNOWLEDGE-BASED INTERACTION MAPS AND DOCKING WITH GOLD
J. Willem M. Nissink and Robin Taylor
B17

Modeling of antiviral activity of lactoferricin analogues using amino acid descriptors
Håvard Jenssen, Tore J. Gutteberg and Tore Lejon
B18

PHARMACOPHORE ANALYSES OF SOME ISOSTERIC FUSED HETEROCYCLICS AS TOPOISOMERASE II INHIBITORS
Ilkay YILDIZ, Ozlem TEMIZ-ARPACI, Berk ZAFER, Betul TEKINER-GULBAS, Sabiha ALPER, Esin AKI-SENER, Ismail YALCIN
B19

2D-QSAR STUDIES OF SOME BENZOXAZOLES AND BENZIMIDAZOLES
Ozlem TEMIZ-ARPACI , Ilkay YILDIZ, Esin AKI-SENER, Ismail YALCIN, Betul TEKINER-GULBAS, Sabiha ALPER, Berk ZAFER, Emine OKSUZOGLU, Nuran DIRIL
B20

CADD technique Performance Measures: A Virtual Screening Case study in the Design of Validation Experiments
Andrew C. Good
B21

COMPUTER-AIDED INVESTIGATION OF THE STRUCTURE-MUTAGEN ACTIVITY RELATIONSHIPS IN A SERIES OF ORGANIC COMPOUNDS
Yüksel KÖSEO?LU, Anatoly DIMOGLO and Mustafa KUMRU
B22

STRUCTURE-BASED DESIGN OF BACTERIAL HYALURONATE LYASE INHIBITORS
Alexander Botzki, Armin Buschauer and Stefan Dove
B23

NUCLEAR RECEPTORS: DESIGN OF SELECTIVE LIGANDS
Susanna Repo and Mark S. Johnson
B24

Pharmacophore Modeling for the Prediction of Compound Activity on Anti-Targets. Case Study: the Pregnane X Receptor (PXR)
Daniela Niederreiter and Thierry Langer
B25

DRILLING INTO A HTS DATA SET OF E. COLI DHFR
Marc Zimmermann, Achim Tresch, Astrid Maaß and Martin Hofmann
B26

Orthogonal MultiPLEX Gene REGULATION Systems BASED ON Engineered Ecdysone Receptors and Inducing Ligands Selected From a Single Chemotype
Orestes Chortyk, Jennifer Friz, Christine Thompson, Colin Tice, Beth Vertin, Reddy Palli, Mohan Kumar, Andrew Meyer, Tom Meteyer, Howard Smith, Dean Cress, and Robert Hormann
B27

PRELIMINARY STUDIES ON COMPARISON AND EXPERIMENTAL VALIDATION OF TWO VIRTUAL DOCKING PROCEDURES
Roberto Forlani, Giulio M. Dondio, Elena Fioravanzo, Massimo Mabilia, Sujen Moioli, Marco D. Parenti and Morena Spreafico
B28

DOCKING VERSUS PHARMACOPHORE MODELLING: A COMPARISON OF HIGH THROUGH PUT VIRTUAL SCREENING STRATEGIES FOR THE SEARCH OF HUMAN RHINO VIRUS COAT PROTEIN INHIBITORS
Theodora Steindl and Thierry Langer
B29

3D Structure-Activity Relationships of Non-Steroidal Androgen Receptor Ligands
Annu Söderholm, Pekka Lehtovuori, Tommi Nyrönen
B30

Developing Antituberculosis Compounds Database and Data mining in the search of Motif responsible for the activity of diverse Class of Antituberculosis Agents.
Om Prakash and Indira Ghosh
B31

Development of a Chemical Databases Management Software
Aurélien Monge, Eric Arnoult, Christophe Marot and Luc Morin-Allory
B32

AB INITIO CONFORMATIONAL ANALYSIS
Eric Martin
B33

A Novel 2D Depiction Method using Breadth-First Ordering And An Adapted 2D Force Field
Alois Dornhofer, Martin Biely, Gerhard Wolber and Thierry Langer
B34

Total surface comparison – glimpse into the morphogenesis of proteins
Andreas Hoppe and Cornelius Frömmel
B35

MOLECULAR MODELLING STUDIES ON NEW SERIES OF DNA-INTERACTIVE ANNELATED PYRROLO-PYRIMIDINES
Antonino Lauria, Patrizia Diana, Paola Barraja, Alessandra Montalbano, Gaetano Dattolo, Girolamo Cirrincione, and Anna Maria Almerico
B36

ROMEO: Rapid Optimization of Molecular Electrostatic Overlay. Evaluation of the Applicability in Similarity Searching
Anu J. Tervo, Toni Rönkkö, Tommi H. Nyrönen, Antti Poso
B37

De Novo Drug Design Using Randomized Virtual Chemistry And Property Filtering: A Heuristic Approach
Gerhard Wolber, Martin Biely and Thierry Langer
B38

Pharmacophore Model and Computational Simulation for the Recognition of serotonin 5-HT6R Antagonists
María L. López-Rodríguez, Bellinda Benhamú, Tania de la Fuente, Mercedes Campillo and Leonardo Pardo
B39

Consensus approaches using SBDD and 3D-QSAR. A practical example on a series of 5HT2A/2C ligands
Cristina Dezi, Fabien Fontaine, Manuel Pastor and Ferran Sanz
B40

Creating Pharmacophores from Common Chemical Feature Subsets And its Application to Structure-Based Pharmacophore Modelling
Martin Biely, Gerhard Wolber and Thierry Langer
B41

Directing Synthesis by in-silico Toxicity Analysis of Compound Libraries
Modest von Korff, Thomas Sander
B42

MOLECULAR DYNAMICS SIMULATIONS OF THE HUMAN CANNABINOID CB1 RECEPTOR MODEL IN A DPPC BILAYER
Outi M. H. Salo, Kirstin Jöhren, Hans-Dieter Höltje, Tomi Järvinen and Antti Poso
B43

Virtual Screening of Reagents on a Scaffold with Multiple Binding Modes
Per Källblad, Henriëtte M.G. Willems, Shafiq Ahmed, Helen Atkins, Gillian Farnie, Roger J. Griffin, Bernard T. Golding, Sabrina Guyenne, Ian Hardcastle, Claire Hutton, Stuart Kemp, John Lunec, Herbie R. Newell, Rebecca Reid and K. Saravanan
B44

Predicted Structure of Human CCR1 and its Antagonist Binding Site
Sabine Schlyer, Monica Kochanny, Sunil Koovakkat, and Richard Horuk, Rene J. Trabanino, Nagarajan Vaidehi, and William A. Goddard III
B45

Systematic Investigations on Influences of Various Parameters Affecting Molecular Docking Configuration in Autodock 2.4
Somsak Tonmunphean
B46

A QSAR STUDY ON THE PHOTOCATALYTIC DEGRADATION RATES OF CHLORINATED AROMATICS IN THE PRESENCE OF TiO2
Nevim San , Arzu Hatipo?lu , Zekiye Ç?nar
B47

3D-QSAR Studies of 4-Phenylaminoquinazoline Derivatives as EGFR Tyrosine Kinase Inhibitor
Waraporn Parasuk, Vudhichai Parasuk and Peter Wolschann
B48

How does acetylcholinesterase distinguish between different stereoisomers of the nerve agent soman?
Yael Derazon, Zeev Tashma and Amiram Goldblum
B49

NON-LINEAR QSAR VARIABLE SELECTION METHODS.
Frank Burden and Dave Winkler
B50

Use of a combined GLUE/ALMOND approach in QSAR-studies on (aryl)bridged 2-aminobenzonitriles inhibiting HIV-1 reverse transcriptase
Simone Sciabola, Emanuele Carosati, Massimo Baroni, Riccardo Vianello, Raimund Mannhold, Gabriele Cruciani
B51

THE RECURSIVE NEURAL NETWORKS APPROACH TO QSPR/QSAR: A METHODOLOGY PROPOSAL
Alessio Micheli and Antonina Starita
B52

CYCLIC HIV-1 PROTEASE INHIBITORS FUNCTIONALIZED IN P1/P1'
A. Ax, W. Schaal, B. Samuelsson, A. Karlén, A. Hallberg
B53

Building G-protein-coupled-receptor models in lipid-like environments
Anna Katharina Schrey, J. Arvid Söderhäll, Ronald Kühne
B54

ROMEO: Rapid Optimization of Molecular Electrostatic Overlay. Definition of the method
Toni Rönkkö, Anu J. Tervo, and Antti Poso
B55

Drug Design for Corticotrophin Releasing Hormone (CRH) Antagonists
Catherine F. Hemley, Paul A. Keller and Jody Morgan
B56

Determination of Polarization Effects of the HIV-1 Protease on Selected High Affinity Inhibitors for the Development of New Active Agents
Christian Hensen, Jiali Gao, and Hans-Dieter Höltje
B57

APPLICATION OF PRIVILEGED SUBSTRUCTURE IDENTIFICATION TO IN-SILICO COMPOUND PROFILING
Christophe Cleva, Eric Sebille, Wolfgang Sauer, Jean Bunn, Cedric Merlot, Daniel Domine and Dennis J. Church
B58

Combining Ligand-based and Structure-based Methods in Lead-like Compound Selection
Daniel Domine, Malcolm McGregor, Jasna Klicic, Christophe Cleva and Cédric Merlot
B59

IDPharmo: A Structure-Based Virtual HTS Tool for New Lead Discovery
Doo-Ho Cho, Won-Seok Oh, Jeong Hyeok Yoon, Cheol Kyu Han, and Jae-Min Shin
B60

Assessment of the Conformational Sampling of Different Conformational Analysis Algorithms Using Pharmacophore Fingerprints and Conformationally Dependent Descriptors
Katalin Nadassy, Tien Luu, Konstantin Poptodorov and Remy Hoffmann
B61

Theoretical study of the catalytic mechanism and inhibition of a Histone Deacetylase analogue
Kenno Vanommeslaeghe, Frank De Proft, Stefan Loverix, Christian Van Alsenoy, Dirk Tourwé, Paul Geerlings
B62

EXPLORING SKI-606 LIGAND CONFORMATIONS THROUGH MOLECULAR DOCKING STUDY ON ABL TYROSINE KINASE
Loris Moretti and Leonardo Scapozza
B63

A CPCA analysis of CYP2C9 and CYP2C5 based on crystal structures, homology models and molecular dynamics simulations.
Lovisa Afzelius, Florian Raubacher, Anders Karlén, Flemming Steen Jørgensen, Tommy B Andersson, Collen M Masimirembwa and Ismael Zamora.
B64

FAST DATABASE SCREENING BY GENERATION OF VIRTUAL PHARMACOLOGICAL PROFILES
Massimo Mabilia, Elena Fioravanzo, Marco D. Parenti
B65

INDUCED FIT AND VIRTUAL DOCKING APPLIED TO PPAR a AND PPAR g AGONISTS.
Andrea Ciacci, Natalina Dell'Uomo, Grazia Gallo, Anna Floriana Sciarroni, Paolo Carminati, Elena Fioravanzo, Marco Daniele Parenti
B66

VIRTUAL SCREENING
Marie M Ahlström, Marianne Ridderström, Kristina Luthman, and Ismael Zamora
B67

SCAFFOLD HOPPING
Marie M Ahlström, Marianne Ridderström, Kristina Luthman and Ismael Zamora
B68

THE QUEST FOR BIOISOSTERIC REPLACEMENTS
Markus Wagener and Jos P. M. Lommerse
B69

PREPARATION OF SOME NEW ANALGESIC DIHYDROPYRIDINE DERIVATIVES AND THEIR SAR STUDIES
Ebrahimzadeh M. A., Pourmorad F., Mahmoudi M.
B70

A puzzle approach to the structure-based design of protein kinase inhibitors
Peter Kolb and Amedeo Caflisch
B71

LEAD IDENTIFICATION FOR RET TYROSINE KINASE
Thomas Kuoni, Carlo Gambacorti, Leonardo Scapozza
B72

STRUCTURE BASED DRUG DESIGN OF THYMIDINE PHOSPHORYLASE INHIBITOR
Yukio Tada, Makoto Nomura, Shingo Yano, Hideki Kazuno, Tutomu Sato, Masakazu Fukushima and Tetsuji Asao.
B73

Descriptors that are related to what chemists think non drug-like
Yuji Takaoka, Susumu Yamanobe, and Shigeyuki Sumiya
B74

RELATIONSHIPS BETWEEN STRUCTURE AND HIGH-THROUGHPUT SCREEINIG PERMEABILITY OF DIVERSE DRUGS WITH ARTIFICIAL MEMBRANES: APPLICATION TO PREDICTION OF CACO-2 CELL PERMEABILITY
Miki Akamatsu, Masaaki Fujikawa, Rieko Ano, Kazuya Nakao and Ryo Shimizu
B75

Virtual screening of K103N and Y181C HIV-1 reverse transcriptase mutants based on nevirapine and some NNRTIs.
Patchreenart Saparpakorn, Supa Hannongbua and Didier Rognan
B76

Structure and conformational preferences of 2-substituted benzoxazoles
J. Karolak-Wojciechowska, I. Yalçin and E. Ak?-?ener
B77

High Throughput Virtual Screening (HTVS) using topologic and pharmacophoric binary fingerprints
Alfonso Pozzan, Aldo Feriani, Anna Maria Capelli, Giovanna Tedesco
B78

EVALUATION AN OF SCAFFOLD HOPPING BY GRID BASED SIMILARITY SEARCH
Anna Linusson, Rikke Bergmann and Ismael Zamora
B79

3D QSAR OF CATHEPSIN L INHIBITORS
Alberto Malvezzi, Leandro de Rezende and Antonia T.-do Amaral
B80

Distinguishing between Databases using the ISE Algorithm - A Novel Approach to Discriminate between Drugs and Non-Drugs
Anwar Rayan, Andrea Scaiewicz, Inbal Geva-Dotan, Dinorah Barasch and Amiram Goldblum
B81

MULBIND: Scoring Multiple Binding Modes of Diverse Scaffolds
David Marcus and Amiram Goldblum
B82

DEVELOPMENT OF a -bromoacetophenone PEPTIDE DERIVATIVES BY COMBINATORIAL APPROACH TO ?mprove PROTEIN TYROSINE PHOSPHATASE INHIBITION
Gülnur ARABACI, Tian Yi, Hua Fu, Kirk D. BEEBE & Dehua PEY
B83

Cross screening
Maximillian Karasz, Robert Körner, Jörn Marialke, Simon Tietze, Joannis Apostolakis
B84

Using QSAR to improve ligands from de novo design: development and validation of AutoLudi
Marguerita Lim-Wilby, Jayashree Srinivasan, Jürgen Koska, André Krammer, C.M. Venkatachalam, and Marvin Waldman
B85

ANTI-FUNGAL DRUG DISCOVERY: A RATIONAL APPROACH
V.M.Kulkarni, S.S.Kadam and Rajesh J. Oswal
B86

Contact Potentials for Protein Design by Iterative Stochastic Elimination
Regina Politi, Masha Mikhlin and Amiram Goldblum
B87

MOTION OF SMALL LIGAND MOLECULES IN THE RECEPTOR SITE OF PROTEINS
Tamás Körtvélyesi, Michael Silberstein, Gábor Sós and Sándor Vajda
B88

COMPARISION OF PROTEIN-LIGAND BINDING FREE ENERGIES CALCULATED BY DIFFERENT METHODS
Tamás Körtvélyesi, Ferenc Ötvös, Gábor Sós and Botond Penke
B89

Docking of Phthalate Monoesters to PPAR
Taner Kaya, Scott Mohr, David J. Waxman and Sandor Vajda
B90

Joint application of QSAR and molecular modelling. Design of new ligands of NMDA receptor
Vladimir A. Palyulin, Irina G. Tikhonova, Igor I. Baskin, and Nikolai S. Zefirov
B91

Novel Computational Methodology for Conformational Analysis using Molecular Dynamics. Application to ligands of the Transcription Factor PPAR gamma.
Brian D. Hudson and David. W. Salt
B92

Theoretical Investigation and Molecular Modeling Study on Cyclooxygenase-2/Inhibitors Interaction.
Darinee Sae-Tang, Saiphon songarsa, Chuleewan Rajviroongit, Prasat Kittakup,Supa Hannongbua
B93

SDFM: AN OPEN-SOURCE MOLECULAR DATABASE MANAGER
Elisabet Gregori, Manuel Pastor and Jordi Mestres
B94

QUANTUM-MECHANICAL AND 5D-QSAR STUDIES ON 2-AMINO-6-ARYL-SULPHONYL-, -SULFINYL-, AND -THIOBENZONITRILE INHIBITORS OF HIV-1 REVERSE TRANSCRIPTASE
Muharrem Ak and Thomas J. Schmidt
B95

QSAR STUDY ON CYTOTOXIC AND ANTI-LEISHMANIAL ACTIVITY OF NEOLIGNAN ANALOGUES USING THE QUASAR APPROACH
Thomas J. Schmidt and Luc Pieters
B96

APPLICATION OF ONIOM METHOD ON THE INVESTIGATION OF PARTICULAR INTERACTION OF NON-NUCLEOSIDE REVERSE TRANSCRIPTAST INHIBITORS, ACTIVE AGAINST MUTANT HIV-1 RT
Supa Hannongbua, Suwipa Saen-oon, Mayuso Kuno and Peerapol Nanream
B97

NOVEL KINASE INHIBITORS DERIVED FROM STRUCTURE-AIDED OPTIMIZATION OF ALSTERPAULLONE
Conrad Kunick, Zhihong Zeng, Rick Gussio, Daniel Zaharevitz, Maryse Leost, Laurent Meijer and Thomas Lemcke
B98

Boosting Descriptors for Similarity Searches: Feature Trees Trained by Machine Learning
Marcus Gastreich, Sally A. Hindle, Christian Lemmen, Gerhard Hessler, Hans Matter, Thorsten Naumann, Stefania Pfeiffer-Marek and Karl-Heinz Baringhaus
B99

PREDICTING POTENCY AND SPECIFICITY OF FARNESYLTRANSFERASE INHIBITORS USING SIMPLE DESCRIPTORS AND A NEURAL NETWORK.
M.J. Polley, F.R.Burden, D.A. Winkler
B100

DRUG DISCOVERY USING GRID TECHNOLOGY
Michiaki Hamada, Yuichiro Inagaki and Hiroshi Chuman
B101

Classification of membrane permeability of small drug candidates: A methodological investigation
Berith F. Jensen, Per B. Brockhoff & Hanne H. F. Refsgaard
B102

PHARMAEXPERT: DISEASES, TARGETS AND LIGANDS – THREE IN ONE
Vladimir Poroikov, Alexei Lagunin, Dmitri Filimonov
B103

CONFORMATIONAL BEHAVIOR ANALYSIS OF INORGANIC SURFACE SPECIFIC POLYPEPTIDES SELECTED BASED ON MOLECULAR BIOMIMETIC APPROACH
Bahar ?smailo?lu, Urartu Ö. ?. ?eker, Cenk Selçuki, Candan Tamerler, and Mehmet Sar?kaya
B104

QSAR OF CYTOTOXICITY AND APOPTOSIS INDUCTION BY PHENOLS
Cynthia Selassie, Rajeshwar Verma and Sanjay Kapur
B105

MOLECULAR MODELLING AND DOCKING STUDIES OF ALPHA1D ADRENERGIC RECEPTOR
Slavica Eric, Tomaz Šolmajer, Marko Oblak, Miha Kotnik and Danica Agbaba
B106

PREDICTION OF LOGP USING NEURAL NETWORK IN COMBINATION WITH ATOMIC FRAGMENTAL DESCRIPTORS
Akos Papp, Laszlo Molnar, Gyorgy M. Keseru, Zsolt Gulyas and Ferenc Darvas
B107

APPLICATION OF A NOVEL DIVERSITY ASSESSING METHOD IN LIBRARY DESIGN. INTRODUCTION OF THE EXPLICIT DIVERSITY INDEX (EDI)
Anna Gulyas-Forro, Akos Papp, Gyorgy Dorman, Laszlo Urge, Ferenc Darvas
B108

Vicinity Analysis : A novel computer program for analysing protein ligand/binding sites
Arthur Mc Gready, Brian Hudson and David Whitley
B109

Receptor Flexibility in Molecular Docking and Design
Ian L. Alberts
B110

THE DESIGN OF SOFTFOCUS ION CHANNEL LIBRARIES
Martin Slater, Richard Hill, John Harris, Brian Marsden and Joelle Le
B111

PALLAS CLUSTER - A NEW SOLUTION TO ACCELERATE THE HIGH-THROUGHPUT ADMETOX PREDICTION
Zsolt Gulyas, Gabor Pocze, Andras Petz, and Ferenc Darvas
B112

Bringing Kinases Into Focus
Veronique Birault, John Harris, Joelle Le, Mike Lipkin, Ravi Nerella and Adrian Stevens
B113

VIRTUAL COMPUTATIONAL CHEMISTRY LABORATORY (VCCLAB) http://www.vcclab.org
Igor V. Tetko, Johann Gasteiger, Giorgii Lekishvili, Roberto Todeschini, Andrea Mauri, David Livingstone, Peter Ertl, Vladimir Palyulin, Igor Baskin, Eugene Radchenko, Nikolay S. Zefirov, Alexander Makarenko, Kristina Danilova, Vsevolod Yu. Tanchuk, Volodymyr V. Prokopenko
B114

VIRTUAL APPROACH TO DESIGN ENZIMES INVOLVED IN THE DEGRADATION OF POLYCICLIC AROMATIC HYDROCARBONS
Vito Librando and Stefano Forte
B115

SYNTHES?S AND EVALUAT?ON OF ANT?CONVULSANT ACT?V?TY OF SOME 3-[2-(4-CARBETHOXYMETHYLTH?AZOL-2-YL)?M?NO-4-TH?AZOL?D?NONE-5-YL?DENE]-5-SUBST?TUTED/NONSUBST?TUTED 1H-?NDOL-2-ONES AND THE?R STRUCTURE-ACT?V?TY RELAT?ONSH?PS
Handan Alt?ntas and Oznur Ates
B116

Design, Synthesis, Biological Screening, Toxicity Evaluation and ADME Prediction of Novel Squalene Epoxidase Inhibitors as Antifungal Agents
Prashant S. Kharkar and Vithal M. Kulkarni
B117

MODELING WATER SOLUBILITY OF MOLECULES BY ENSEMBLE OF MULIVARIATE REGRESSION MODELS
Bono Lucic, Damir Nadramija
B118

SUBSTITUENT EFFECTS ON ANTIMICROBIAL ACTIVITIES OF SOME SULFONAMIDES
Y. Bekdemir, H.Kutuk, R. Ozkanca, F.Z. Maras, C.Darcan, S. Çelik, K.Isik
B119

THE SYNTHESIS AND SUBSTITUENT EFFECT OF ACID CATALYSED HYDROLYSIS OF AMIDOSULFITES
Nalan TÜRKÖZ, Halil KÜTÜK and Yunus BEKDEM?R
B120

THE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES ON THE SYNTHESES AND ANTIMICROBIAL EFFECTS OF NITROIMIDAZOLYLMETHYL OXADIAZOLES, THIADIAZOLES
M.R. Fazeli, A. Shafiee, T. Akbarzadeh A. Fallah Tafti and H. Jamalifar
B121

Investigation of Structural Requirements for Inhibition of HIV-1 Reverse Transcriptase Inhibitors in the Class of Efavirenz Derivatives, using Comparative Molecular Field Analysis and Comparative Similarity Indices Analysis
Pornpan Pungpo and Supa Hannongbua
B122

Prediction of HPLC Retention and its Application to Combinatorial Library Design
S. Schefzick, C. Kibbey, M. Bradley
B123

COMPARATIVE ANALYSIS OF INTERACTIONS IN VEGF- PROTEIN COMPLEXES TOWARDS MODELING KDR BLOCKING AGENTS
B. Koray Balc?o?lu, Nurettin Balc?o?lu and Berrin Erda?
B124  Simultaneous Modeling of some CNS Agents on two Stationary Phases with Different Polarity in Gas Chromatography
M. R. Hodjmohammdi, P. Ebrahimi, E. Fallah S., F. Pourmorad
B125

Chemometrics Approaches in Optimization of Mixed Micellar Liquid Chromatographic Separation of Sedative-Hypnotic Agents
M. R. Hadjmohammadi , P. Ebrahimi, E. Fallah S.
B126  Determination of Partition Coefficient and Chromatographic values in a New Series of Dihydropyridine Compounds
F. Pourmorad, S. Sardari, M. Vahedi
B127

THE VOLATILE OIL CONTITUENTS AND ANTIOXIDATIVE ACTIVITY OF AERIAL PARTS OF Sideritis leptoclada STRUCTURE-ACTIVITY RELATIONSHIPS
Özlem Usluer , M. Emin Duru, Ibrahim K?vrak, Mehmet Öztürk and Mansur Harmandar
B128

Drug Design Using Free Internet Resources
Ahmet Bakan, Osman N. Yo?urtçu, Metin Türkay, Attila Gürsoy, Burak Erman
B129

SITE-SELECTIVE BINDING OF NOVEL TWO-COLOR FLUORESCENCE PROBE TO SERUM ALBUMIN
Sebnem Ercelen , Andrey S. Klymchenko, Alexander P. Demchenko
B130

On the use of MetaSite: Enhancing high-throughput in-vitro drug metabolism experiments
Michael Engels, Kantharaj Ethirajulu, Benoît De Boeck