19th EuroQSAR 26/08/2012
14:00 Registration
Session Chair
Gerhard ECKER
17:00 Opening Ceremony
17:30 Inaugural Lecture: Myths and Fallacies about Exploring Chemical Space: SAR is the Medicinal Chemist’s Retrospective Tool in Ligand Design
Christopher A. LIPINSKI
19:00 Walking Dinner at the City Hall
27/08/2012
Session 1 - Pharmacophore-based Screening and Design
Session Chair
Thierry LANGER
08:45 Pharmacophore Modeling in Early Drug Discovery
Karl-Heinz BARINGHAUS
09:30 OC01 - Improving 3D pharmacophore Perception and Virtual Screening by Increased Geometric Accuracy
Gerhard WOLBER
09:50 OC02 - Receptor-Ligand Pharmacophores: A Novel Structure-Based Screening Weapon for Ligand Profiling and Discovery of Protein-Protein Interface Inhibitors
Didier ROGNAN
10:10 OC03 - Desigining Better Compounds Faster: the Tale of Discovering a Novel Class of CENP-E Inhibitors Using Structure-Guided Pharmacophore Methods in Combination With a New Visualization Tool
Mehran JALAIE
10:30 Coffee Break
Session 2 - Molecular Docking - from Static to Dynamic Structures
Session Chair
Gabriele COSTANTINO
11:15 How Valid are Popular Assumptions Applied in Computational Drug Design
Gerhard KLEBE
12:00 OC04 - Discovery of Novel Small Molecule Inhibitors of BRD4 Using a Structure-Based Virtual Screening Approach
Lewis VIDLER
12:20 OC05 - Consistent Handling of Flexible Interaction Sites for Efficient Structure-Based Virtual Screening
Angela HENZLER
12:40 OC06 - Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening
David ANDERSSON
13:00 Lunch and Poster Session
Session 3 - Membrane Proteins - Structure, Dynamics and Integration of Ligand Information
Session Chair
Anna LINUSSON
15:00 OC07 - MD Simulations and Conformational Sampling of Monomeric and Dimeric GPCRS
Agostino BRUNO
15:20 OC08 - Community Structure-Activity Resource (CSAR) Benchmark Exercise 2011: Docking And Relative Ranking of a Blinded Congeneric Series of Compounds
Heather CARLSON
15:40 OC09 - Generative Topographic Maps: Universal Tool for Data Visualization, Datasets Comparison and Structure-Activity Modeling
Alexandre VARNEK
16:00 Coffee Break
16:45 Why the Knowledge Required for Ligand Design of Transmembrane Protein Targets Goes Well Beyond the Binding Site
Harel WEINSTEIN
28/08/2012
Session 4 - Methods that will Rock you
Session Chair
David LLOYD
08:45 Mining in Corporate Databases: What Can We Learn from our Historical Data
Jan M. KRIEGL
09:30 OC10 - Recore ROX U.
Marcus GASTREICH
09:50 OC11 - Efficient in Silico Scaffold Hopping for Lead Finding Considering Robust Chemical Reactions and Available Reagents
Andreas EVERS
10:10 OC12 - The Fast and the Precious: Reaction Driven de Novo Design in the Chemical Space of Synthetically Accessible Compounds
Markus HARTENFELLER
10:30 Coffee Break
Session 5 - From Patterns to Molecules - Translational Informatics and Machine Learning Techniques
Session Chair
Gisbert SCHNEIDER
11:15 QSAR: Past Achievements, Present Problems and Future Directions
David LIVINGSTONE
12:00 OC13 - Designing MHC-I Stabilizing Peptides by Multi-Model Cascaded Machine-Learning
Christian KOCH
12:20 OC14 - Positive False Discovery Rate: A New Deal" for Shape Searching?"
Paul HAWKINS
12:40 OC15 - In Defense of Cross-Validation
Martin GÜTLEIN
13:00 Lunch and Poster Session
Session 6 - Proteins, Biologicals, Molecular Machines - Challenges and Prospects
Session Chair
Vladimir POROIKOV
15:00 OC16 - Structure-Based Design of Covalent Inhibitors: Reality or Wishful Thinking
VEER SHANMUGASUNDARAM
15:20 OC17 - Towards in Silico Structure-Based Admet Prediction: Mechanistic Insights from Probing Small Molecule Binding to Metabolising Enzymes
Maria MITEVA
15:40 OC18 - An Integrated Computational Strategy to Probe Ligand Promiscuity in the Human Cytochrome 3A4
Maria KONTOYIANNI
16:00 Coffee Break
16:45 Fluorine Local Environment: From Screening to Drug Design
Anna VULPETTI
29/08/2012
Session 7 - Phys Chem Properties and Molecular Representations
Session Chair
Anna TSANTILI-KAKOULIDOU
08:45 New trends and Perspectives in QSAR Modelling
Roberto TODESCHINI
09:30 OC19 - Diverse Valid 3D-QSAR Models of Off-target Risks from Template CoMFA
Richard CRAMER
09:50 OC20 - The Power of Matched Pairs in Drug Design
Jonas BOSTRÖM
10:10 OC21 - A Chemogenomic Analysis of Ionization Constants
David T MANALLACK
10:30 Coffee Break
Session 8 - Hansch Session - Grand Challenges for QSAR
Session Chair
Tudor I. OPREA
11:00 QSAR without Borders
Alexander TROPSHA
11:20 Data Matters. The Discovery of New Knowledge
Wendy WARR
11:40 Activity cliffs, Information Theory, and QSAR
Gerald M. MAGGIORA
12:00 The Impact of QSAR on Medicinal Chemistry
Hugo KUBINYI
12:20 Lunch
14:15 Hansch Awardee - "My Struggle with Binding Data"
Renxiao WANG
15:15 Excursions
19:30 Buses leave for the Banquet
30/08/2012
Session 9 - Open Innovation Stategies in Drug Discovery
Session Chair
Bryn WILLIAMS-JONES
08:45 Open Innovation Applied to Agrochemical Discovery
Mark FORSTER
09:30 OC22 - Open Innovation at Openeye: A Decade of Practice
Bob TOLBERT
09:50 OC23 - The Lilly Open Innovation Drug Discovery Program
Christos NICOLAOU
10:10 OC24 - Open Access Web-Services for Predicting Biological Activity
Dmitry FILIMONOV
10:30 Coffee Break
Session 10 - Poster Presentations
Session Chair
Gerhard ECKER
11:15 4 poster presentations selected by the committee (5 minutes each)
Session 11 - Late Breaking News
Session Chair
Mark FORSTER
11:40 OC25 - Using Public Data for Statistical Scoring Functions
Christian KRAMER
12:00 OC26 - In Silico Prediction of the Target Space Relevant to Malaria
Andreas SPITZMÜLLER
12:20 OC27 - Utopia Documents
Steve PETTIFER
12:40 OC28 - Open Drug Discovery Intelligence: Open Phacts and SciBite
Lee HARLAND
13:00 Closing Lecture - Is it Just Me or Did the Haystack Grow? Molecular Design in a Time of Data Abundance.
Niklas BLOMBERG
13:30 Farewell Lunch
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