|
|
Europin Summer School 2011, Vienna
|
|
|
|
|
|
Program |
|
|
|
|
Sunday, September 11
|
|
|
|
|
|
16:00 - 18:00 |
Registration Pharmaziezentrum der Universität Wien
Althanstrasse 14, 1090 Wien |
|
|
|
18:15 |
Welcome and Introduction
Gerhard Ecker, Coordinator EUROPIN Programme |
|
|
|
18:15 - 19:00 |
Integrative Knowledge Management and Modelling in Pharmaceutical Research
Ferran Sanz, Pompeu Fabra University, Barcelona |
|
|
|
19:15 |
Get Together Party |
|
|
|
|
|
|
|
Monday, September 12
|
|
|
|
|
|
|
|
09:00 - 09:45 |
Chemical Feature-based Pharmacophores: Powerful and Convenient Tools for Medicinal Chemistry Optimization
Thierry Langer, Prestwick Chemical |
|
|
|
09:45 - 10:20 |
Studies on the inhibition of HIV-1 integrase
Maurizio Botta, Università degli Studi di Siena
|
|
|
|
10:20 - 10:50 |
Coffee Break |
|
|
|
10:50 - 11:25 |
Modeling Chemical Structures for the Drug Design Process
Christof Schwab, Molecular Networks GmbH |
|
|
|
11:25 - 12:00 |
Matched molecular pairs analysis as a tool to guide and inspire compound design
Andreas Steffen, Boehringer Ingelheim, Vienna |
|
|
|
12:00 - 12:45 |
Ligand-based Design - QSAR and beyond
Gerhard Ecker, University of Vienna |
|
|
|
12:45 - 14:00 |
Lunch
|
|
|
|
14:00 - 14:40 |
Bridging the Gap Between Structure- and Ligand-Based Pharmacophore Modeling: Advanced Pharmacophores for Accurate Virtual Screening and Discerning SAR with LigandScout
Sharon D. Bryant, Inte:Ligand
|
|
|
|
14:40 - 15:00 |
Coffee Break |
|
|
|
15:00 - 17:30 |
Workshops A & B
A: Molecular Networks/Inte:Ligand
B: BioSolveIT |
|
|
|
|
|
|
|
Tuesday, September 13
|
|
|
|
|
|
|
|
09:00 - 09:45 |
Identifying essential features: Structure- and ligand-based pharmacophore design.
Gerhard Wolber, Freie Universität Berlin |
|
|
|
09:45 - 10:20 |
Drug Metabolism
Hugo Kubinyi, Germany |
|
|
|
10:20 - 10:50 |
Coffee Break |
|
|
|
10:50 - 11:25 |
Prodrugs and Soft Drugs
Hugo Kubinyi, Germany |
|
|
|
11:25 - 12:00 |
Assessing the applicability of predictive statistical models. Global versus local QSAR models.
Manuel Pastor, University Pompeu Fabra, Barcelona |
|
|
|
12:00 - 12:45 |
Structure-based drug design - case studies
Wolfgang Sippl, Martin Luther University, Halle-Wittenberg |
|
|
|
12:45 - 14:00 |
Lunch |
|
|
|
14:00 - 14:40 |
Lead-Optimization in a box, scaffold hopping, docking, and affinity prediction. All in one concise solution.
Christian Lemmen, BioSolve IT |
|
|
|
14:40 - 15:00 |
Coffee Break |
|
|
|
15:00 - 17:30 |
Workshops A & B
A: Molecular Networks/Inte:Ligand
B: BioSolveIT |
|
|
|
|
|
|
|
Wednesday, September 14
|
|
|
|
|
|
|
|
09:00 - 09:45 |
From Fingerprints to Reduced Graphs: A Practical Guide to Molecular Similarity
Matthias Rarey, University of Hamburg |
|
|
|
09:45 - 10:20 |
Design of Active Ingredients for Crop Protection
Klaus-Jürgen Schleifer, BASF |
|
|
|
10:20 - 10:50 |
Coffee Break |
|
|
|
10:50 - 11:25 |
Molecular Modelling and Simulation of Transmembrane Transporters
Barbara Zdrazil, University of Vienna
|
|
|
|
11:25 - 12:00 |
Simulations of drug-target interactions in the membrane
Maciej Baginski, Gdansk University of Technology |
|
|
|
12:00 - 12:45 |
Short lectures of EUROPIN students
Insights into the binding mode of some atypical retinoids as ligands of the Small Heterodimer Partner (SHP)
Marco Cellanetti, University of Perugia
Structure-based studies of P-glycoprotein
Freya Klepsch, University of Vienna
Modelling agonist binding to the MT1 melatonin receptor
Daniele Pala, University of Parma
|
|
|
|
12:45 - 14:00 |
Lunch |
|
|
|
14:00 - 14:40 |
Protein binding site characterization using fingerprints derived from
geometric patterns of interaction motifs.
Daniel Cappel, Schroedinger |
|
|
|
14:40 - 15:00 |
Coffee Break |
|
|
|
15:00 - 17:30 |
Workshops C, D and E
C: Schroedinger
D: CCG
E: Tripos
|
|
|
|
|
|
|
|
Thursday, September 15
|
|
|
|
|
|
|
|
09:00 - 09:45 |
How to apply molecular calculations on macromolecular systems?
Karl Peter Wolschann, University of Vienna |
|
|
|
09:45 - 10:20 |
Exploiting Protein Conformational Flexibility in Drug Design by Combining Molecular Dynamics, Conformational Sampling and Docking Studies.
Gabriele Costantino, University of Parma |
|
|
|
10:20 - 10:50 |
Coffee Break |
|
|
|
10:50 - 11:25 |
Molecular dynamics studies of protein-ligand interactions
Daan Geerke, VU University Amsterdam |
|
|
|
11:25 - 12:00 |
Modelling of Drug Safety Endpoints
Scott Boyer, Astra Zeneca |
|
|
|
12:00 - 12:45 |
Short lectures of EUROPIN students
ParaDockS - An open source framework for molecular docking
Martin Pippel, Martin-Luther-University Halle-Wittenberg
tba
René Weissensteiner
Molecular origin of the antifungal action of amphotericin B --computational approach
Anna Neumann, Gdansk University of Technology
|
|
|
|
12:45 - 14:00 |
Lunch |
|
|
|
14:00 - 14:40 |
Structure-Based Molecular Transformations for Lead Optimisation and Patent Busting
Steve Maginn, Chemical Computing Group |
|
|
|
14:40 - 15:00 |
Coffee Break |
|
|
|
15:00 - 17:30 |
Workshops C, D and E
C: Schroedinger
D: CCG
E: Tripos
|
|
|
|
19:00 |
Heuriger |
|
|
|
|
|
|
|
Friday, September 16
|
|
|
|
|
|
|
|
09:00 - 09:45 |
Sailing the Chemical Space for Polypharmacology
Antonio Macchiarulo, University of Perugia |
|
|
|
09:45 - 10:20 |
Choosing the Best of Both Worlds: Comparing Ligand- and Structure-based Approaches for ADMET Prediction in Drug Discovery
Alexander Hillisch, Bayer HealthCare |
|
|
|
10:20 - 10:50 |
Coffee Break |
|
|
|
10:50 - 11:25 |
Current aspects of ligand-based scaffold hopping: Applications in lead identification and lead optimization
Gerhard Hessler, Sanofi Aventis |
|
|
|
11:25 - 12:00 |
Cytochromes P450: a computational and experimental challenge
Nico Vermeulen, VU University of Amsterdam |
|
|
|
12:10 - 13:10 |
Short lectures of EUROPIN students
Advanced molecular modelling techniques in the design of FAAH inhibitors
Luigi Capoferri, University of Parma
Towards a complete probing chemome for the PARP superfamily
Albert Antolín Hernández, University of Barcelona
tba
Agostino Bruno, University of Parma
tba
Luca Carlino, Martin-Luther-University Halle-Wittenberg
|
|
|
|
13:10 - 14:30 |
Lunch |
|
|
|
14:30 - 15:50 |
Short Lectures of EUROPIN Applicants |
|
|
|
16:00 |
Discussion and Farewell Party |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
