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Provisional Agenda
(This agenda is subject to addition and change)
Day 1 - Thursday 19th June 2008
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08:00 |
Registration |
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08:55 |
New Algorithms and Technologies
Chair: Andreas Bender, Assistant Professor, Leiden/Amsterdam Centre for Drug Research |
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09:00 |
Integration of Image-Based Cytological Phenotypes with Computational Ligand-Target Prediction to Identify Mechanisms of Action
Andreas Bender, Assistant Professor, Leiden/Amsterdam Center for Drug Research
The first integrated strategy to elucidate the mode of action of compounds, which integrates both computational target prediction methods as well as high-content screening. |
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09:30 |
Comparative Structural and Energetic Analysis of Receptor-Ligand Interactions
Stefan Heinrich, Research Associate, EML Research
The two methods, PIPSA and COMBINE, can be used to quantify similarities of structurally homologous proteins and to derive target-specific scoring functions, respectively, for examining correlations between electrostatic and biological properties. |
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10:00 |
Coffee & Networking in Main Exhibition Hall |
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11:00 |
Virtual Screening
Virtual Screening – The Road to Novel Lead Structures
Wolfgang Sippl, Professor, University of Halle-Wittenberg
Drug discovery is changing rapidly with the advent of new technology including in silico methods. Virtual Discovery, therefore couldn’t have been more timely, pointing the directions into the future. |
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11:30 |
Pharmacophores can Increase Hit Rates in Virtual Screening - Limited Information can have Substantial Influence
Daniel Muthas, PhD Student, Uppsala University
In this presentation we will show how the inclusion of simple pharmacophoric features, identified from one co-crystallized complex structure, can help to increase the success rate of a structure based virtual screen. |
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12:00 |
Computed Activity Discriminants for Compound Design and Virtual Screening
Xincai Luo, Senior Scientist, AstraZeneca Pharmaceuticals
This presentation will demonstrate that each of the in vitro biological, DMPK and safety activities in lead optimization can be described quite accurately by a computed activity discriminant. These discriminants were calculated with local models such that a specific training set is used for each query molecule. When the discriminant value is higher than 1 or lower than –1, the prediction accuracy is close to 90%. |
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12:30 |
Lunch & Poster Viewing
TTP Labtech Workshop
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14:30 |
Lead Identification and Optimisation
Lead Identification and Optimization of Glycogen Phosphorylase Inhibitors
Thomas Klabunde, Senior Scientist, Sanofi-Aventis
Pharmacophore-based virtual screening has led to the discovery of acyl ureas as a new class of inhibitors of human liver glycogen phosphorylase. Chemical optimization of the virtual screening hit has been guided by 3D-pharmacophore modeling, 3D-QSAR studies and structure-based design and resulted in the developing candidate AVE5688. Administration of AVE5688 to anaesthetized Wistar rats causes a significant reduction of the glucagon-induced hyperglycaemic peak. These findings are consistent with the inhibition of hepatic glycogenolysis and support the use of acyl ureas for the treatment of type 2 diabetes. |
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15:00 |
Inhibiting the Interaction Between the Oedema Factor from Bacillus Anthracis and Calmodulin
Therese Malliavin, Charge de Recherches, Institut Pasteur CNRS |
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15:30 |
Coffee & Networking in the Main Exhibition Hall |
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16:30 |
A Virtual Chemical Genetics Approach Interfaces the Biological and Pharmacological Spaces in Silico
Matthieu Schapira, Associate Professor, University of Toronto and Structural Genomics Consortium
Virtual Screening of a large pharmacologically annotated compound library against the thyroid hormone receptor could identify unforeseen cross talks between cholesterol biosynthesis, nuclear receptor signaling pathways, and the pleiotropic effect of statins. |
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17:00 |
Early Safety Assessment in Lead Discovery
Cedric Merlot, Head of Knowledge Management and Computational Chemistry, GenKyoTex |
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17:30 |
Drinks Reception in Main Exhibition Hall |
Day 2 - 20th June 2008
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08:55 |
Computational Chemistry
Chair: |
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09:00 |
Characterization of the Inhibition of Human Immunodeficiency Virus Type 1 Reverse Transcriptase by Non-Nucleoside Inhibitors
Gerard Van Westen, PhD Student, Leiden/Amsterdam Center for Drug Research
Structurally supported conclusions are drawn regarding the working mechanism of NNRTIs and entrance towards the pocket on HIV-1 RT. A new field-based 5D QSAR process was implemented including modeling of mutant structures, conformational analysis, induced fit minimization, and calculation of interaction energies and consensus interaction fields. |
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09:30 |
In Silico Modelling Of Binding Candidates And PI3 Kinase Isoform Binding Site Mapping
Marketa Zvelebil, Team Leader, Breakthrough Cancer Research
Residues that confer specificity to the otherwise conserved PI3K isoforms have been identified by ligand docking and structural analysis. |
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10:00 |
Coffee & Networking in Main Exhibition Hall |
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11:00 |
Computational Prediction of Protein Function Specificity Sites from Multiple Sequence Alignments
Jaap Heringa, Professor, VU University
Two computational approaches to the prediction of specifity conferring sites from multiple sequence alignments will be discussed. The first, Sequence Harmony, is an entropy-based method that focusses on differences between two protein sequence groups within a multiple alignment. The second method, Multi-RELIEF, can deal with multiple groups due to a new implementation of a feature selection technique that exploits a notion of evolutionary conservation. The performance of both methods relative to their most widely used contenders will be discussed, and an application to protein-protein binding site prediction will be presented. |
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11:30 |
Computational Prediction of Influenza Receptor Specificity
Robert Woods, Professor, Unversity of Georgia
We report computational docking and molecular dynamics simulations of human and avian influenza receptor – hemagglutinin complexes, for human infective influenza strains. The theoretical methods provide insight into the origin of the affinity differences, and indicate limitations of current methods. |
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12:00 |
Lunch & Poster Viewing |
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14:00 |
Cheminformatics
In Silico Profiling of Lead Candidates using Parallel Pharmacophore-Based Screening
Johannes Kirchmair, Senior Scientist, Inte:Ligand |
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14:30 |
Targets looking for drugs: A New Method for the Development of Structure-based Pharmacophoric Models
Maurizio Botta, Professor, University of Siena
The method involves the computation of points of minimum energy for GRID Molecular Interaction Fields (MIFs) in the binding site of interest, followed by the conversion of such points into pharmacophoric features. As a proof of the concept, the successful application of such a methodology to identify novel inhibitors of HIV-1 integrase, HIV-1 reverse transcriptase and Mycobacterium tuberculosis thioredoxin reductase, will be presented. |
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15:00 |
Coffee & Networking in Main Exhibition Hall |
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16:00 |
Novel Therapeutics for Vascular Diseases
Amit Banerjee, Assistant Professor, Wayne State University
The long-term goal of this research project is to identify new therapeutics for extracellular matrix remodeling/degradation in vascular diseases. In particular, we have targeted abdominal aortic aneurysms (AAA) as the first vascular disease and have identified small molecules, which are able to interfere with the disease process and could be developed to drugs to prevent the growth of AAAs. |
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16:30 |
Close of Conference | |