Select Conferences | Virtual Discovery Europe 2008

Provisional Agenda
(This agenda is subject to addition and change)

Day 1 - Thursday 19th June 2008

08:00	Registration
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.
09:30	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.
10:00	Coffee & Networking in Main Exhibition Hall
11:00	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.
11:30	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.
12:00	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.
12:30	Lunch & Poster Viewing
14:30	In Silico Profiling of Lead Candidates using Parallel Pharmacophore-Based Screening Thierry Langer, CEO, Inte:Ligand
15:00	Inhibiting the Interaction Between the Oedema Factor from Bacillus Anthracis and Calmodulin Therese Malliavin, Institut Pasteur
15:30	Coffee & Networking in the Main Exhibition Hall
16:30	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.
17:00	Drinks Reception in Main Exhibition Hall

Day 2 - 20th June 2008

09:00	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.
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.
10:00	Coffee & Networking in Main Exhibition Hall
11:00	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%.
11:30	Induced Fit Docking and Computational Chemogenomics Ruben Abagyan, Professor, The Scripps Research Institute A new ligand docking procedure overcomes the problem of the induced fit and generates correct ligand poses in 90% of the cross-docking benchmark. Practical applications and ligand discovery case studies are presented.
12:00	Lunch & Poster Viewing
14:00	Early Safety Assessment in Lead Discovery Cedric Merlot, Head of Knowledge Management and Computational Chemistry, GenKyoTex
14:30	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.
15:00	Coffee & Networking in Main Exhibition Hall
16:00	Computational Prediction of Influenza Receptor Specificity Robert Woods, Professor, Unversity of Georgia
16:30	Close of Conference