19th EuroQSAR
26/08/2012
14:00Registration
Session Chair
Gerhard ECKER
(UNIVERSITY OF VIENNA, Vienna, Austria)
17:00Opening Ceremony
17:30Inaugural Lecture: Myths and Fallacies about Exploring Chemical Space: SAR is the Medicinal Chemist’s Retrospective Tool in Ligand Design
Christopher A. LIPINSKI
(MELIOR DISCOVERY, Waterford, United States)
19:00Walking Dinner at the City Hall
27/08/2012
Session 1 - Pharmacophore-based Screening and Design
Session Chair
Thierry LANGER
(PRESTWICK CHEMICAL, Illkirch, France)
08:45Pharmacophore Modeling in Early Drug Discovery
Karl-Heinz BARINGHAUS
(SANOFI-AVENTIS, Frankfurt am Main, Germany)
09:30OC01 - Improving 3D pharmacophore Perception and Virtual Screening by Increased Geometric Accuracy
Gerhard WOLBER
(FREIE UNIVERSITAET BERLIN, Berlin, Germany)
09:50OC02 - Receptor-Ligand Pharmacophores: A Novel Structure-Based Screening Weapon for Ligand Profiling and Discovery of Protein-Protein Interface Inhibitors
Didier ROGNAN
(CNRS, ILLKIRCH, France)
10:10OC03 - 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
(PFIZER, San Diego, United States)
10:30Coffee Break
Session 2 - Molecular Docking - from Static to Dynamic Structures
Session Chair
Gabriele COSTANTINO
(UNIVERSITY OF PARMA, Parma, Italy)
11:15How Valid are Popular Assumptions Applied in Computational Drug Design
Gerhard KLEBE
(PHILIPPS-UNIVERSITY MARBURG, Marburg, Germany)
12:00OC04 - Discovery of Novel Small Molecule Inhibitors of BRD4 Using a Structure-Based Virtual Screening Approach
Lewis VIDLER
(INSTITUTE OF CANCER RESEARCH, Sutton, United Kingdom)
12:20OC05 - Consistent Handling of Flexible Interaction Sites for Efficient Structure-Based Virtual Screening
Angela HENZLER
(CENTER FOR BIOINFORMATICS, UNIVERSITY OF HAMBURG, Hamburg, Germany)
12:40OC06 - Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening
David ANDERSSON
(UMEA UNIVERSITY, Umea, Sweden)
13:00Lunch and Poster Session
13:30: Accelrys Workshop - "Ligand Profiling Using Pharmacophores"
Session 3 - Membrane Proteins - Structure, Dynamics and Integration of Ligand Information
Session Chair
Anna LINUSSON
(UMEA UNIVERSITY, Umea, Sweden)
15:00OC07 - MD Simulations and Conformational Sampling of Monomeric and Dimeric GPCRS
Agostino BRUNO
(UNIVERSITY OF PARMA , Parma, Italy)
15:20OC08 - Community Structure-Activity Resource (CSAR) Benchmark Exercise 2011: Docking And Relative Ranking of a Blinded Congeneric Series of Compounds
Heather CARLSON
(UNIVERSITY OF MICHIGAN, Ann Arbor - Michigan, United States)
15:40OC09 - Generative Topographic Maps: Universal Tool for Data Visualization, Datasets Comparison and Structure-Activity Modeling
Alexandre VARNEK
(UNIVERSITY OF STRASBOURG, Strasbourg, France)
16:00Coffee Break
16:45Why the Knowledge Required for Ligand Design of Transmembrane Protein Targets Goes Well Beyond the Binding Site
Harel WEINSTEIN
(CORNELL UNIVERSITY, New York, United States)
28/08/2012
Session 4 - Methods that will Rock you
Session Chair
David LLOYD
(TRINITY COLLEGE DUBLIN, Dublin, Ireland)
08:45Mining in Corporate Databases: What Can We Learn from our Historical Data
Jan M. KRIEGL
(BOEHRINGER-INGELHEIM, Biberach, Germany)
09:30OC10 - Recore ROX U.
Marcus GASTREICH
(BIOSOLVEIT, St. Augustin, Germany)
09:50OC11 - Efficient in Silico Scaffold Hopping for Lead Finding Considering Robust Chemical Reactions and Available Reagents
Andreas EVERS
(SANOFI-AVENTIS, Frankfurt am Main, Germany)
10:10OC12 - The Fast and the Precious: Reaction Driven de Novo Design in the Chemical Space of Synthetically Accessible Compounds
Markus HARTENFELLER
(NOVARTIS PHARMA AG, Basel, Switzerland)
10:30Coffee Break
Session 5 - From Patterns to Molecules - Translational Informatics and Machine Learning Techniques
Session Chair
Gisbert SCHNEIDER
(ETH ZÜRICH, Zurich, Switzerland)
11:15QSAR: Past Achievements, Present Problems and Future Directions
David LIVINGSTONE
(CHEMQUEST, Isle of Wight, United Kingdom)
12:00OC13 - Designing MHC-I Stabilizing Peptides by Multi-Model Cascaded Machine-Learning
Christian KOCH
(ETH ZÜRICH, Zürich, Switzerland)
12:20OC14 - Positive False Discovery Rate: A New Deal" for Shape Searching?"
Paul HAWKINS
(OPENEYE SCIENTIFIC SOFTWARE, Santa Fe, United States)
12:40OC15 - In Defense of Cross-Validation
Martin GÜTLEIN
(ALBERT-LUDWIGS-UNIVERSITÄT FREIBURG, Freiburg, Germany)
13:00Lunch and Poster Session
13:30: BioSolveIT Workshop - "Visual Lead Optimisation"
Session 6 - Proteins, Biologicals, Molecular Machines - Challenges and Prospects
Session Chair
Vladimir POROIKOV
(INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia)
15:00OC16 - Structure-Based Design of Covalent Inhibitors: Reality or Wishful Thinking
VEER SHANMUGASUNDARAM
(PFIZER, Groton, CT, United States)
15:20OC17 - Towards in Silico Structure-Based Admet Prediction: Mechanistic Insights from Probing Small Molecule Binding to Metabolising Enzymes
Maria MITEVA
(INSERM, Paris, France)
15:40OC18 - An Integrated Computational Strategy to Probe Ligand Promiscuity in the Human Cytochrome 3A4
Maria KONTOYIANNI
(SOUTHERN ILLINOIS UNIVERSITY EDWARDSVILLE, Edwardsville - Illinois, United States)
16:00Coffee Break
16:45Fluorine Local Environment: From Screening to Drug Design
Anna VULPETTI
(NOVARTIS, Basel, Switzerland)
29/08/2012
Session 7 - Phys Chem Properties and Molecular Representations
Session Chair
Anna TSANTILI-KAKOULIDOU
(UNIVERSITY OF ATHENS, Athens, Greece)
08:45New trends and Perspectives in QSAR Modelling
Roberto TODESCHINI
(UNIVERSITY OF MILANO-BICOCCA, Milano, Italy)
09:30OC19 - Diverse Valid 3D-QSAR Models of Off-target Risks from Template CoMFA
Richard CRAMER
(TRIPOS, Santa Fe, United States)
09:50OC20 - The Power of Matched Pairs in Drug Design
Jonas BOSTRÖM
(ASTRAZENECA, Mölndal, Sweden)
10:10OC21 - A Chemogenomic Analysis of Ionization Constants
David T MANALLACK
(MONASH UNIVERSITY, Parkville, Australia)
10:30Coffee Break
Session 8 - Hansch Session - Grand Challenges for QSAR
Session Chair
Tudor I. OPREA
(UNIVERSITY OF NEW MEXICO, Albuquerque, United States)
11:00QSAR without Borders
Alexander TROPSHA
(UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL, Chapel Hill, United States)
11:20Data Matters. The Discovery of New Knowledge
Wendy WARR
(WENDY WARR & ASSOCIATES, Cheshire, United Kingdom)
11:40Activity cliffs, Information Theory, and QSAR
Gerald M. MAGGIORA
(UNIVERSITY OF ARIZONA, Tucson, United States)
12:00The Impact of QSAR on Medicinal Chemistry
Hugo KUBINYI
(UNIVERSITY OF HEIDELBERG, Weisenheim am Sand, Germany)
12:20Lunch
12:45: OpenEye Workshop - "Ligand Design and Water Thermodynamics - SZMAP at Work"
14:15Hansch Awardee - "My Struggle with Binding Data"
Renxiao WANG
(SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY, Shanghai, China)
15:15Excursions
19:30Buses leave for the Banquet
30/08/2012
Session 9 - Open Innovation Stategies in Drug Discovery
Session Chair
Bryn WILLIAMS-JONES
(CONNECTED DISCOVERY, London, United Kingdom)
08:45Open Innovation Applied to Agrochemical Discovery
Mark FORSTER
(SYNGENTA, Bracknell, United Kingdom)
09:30OC22 - Open Innovation at Openeye: A Decade of Practice
Bob TOLBERT
(OPENEYE SCIENTIFIC SOFTWARE, Santa Fee, United States)
09:50OC23 - The Lilly Open Innovation Drug Discovery Program
Christos NICOLAOU
(ELI LILLY AND CO, Indianapolis, United States)
10:10OC24 - Open Access Web-Services for Predicting Biological Activity
Dmitry FILIMONOV
(INSTITUTE OF BIOMEDICAL CHEMISTRY OF RAMS, Moscow, Russia)
10:30Coffee Break
Session 10 - Poster Presentations
Session Chair
Gerhard ECKER
(UNIVERSITY OF VIENNA, Vienna, Austria)
11:154 poster presentations selected by the committee (5 minutes each)
Session 11 - Late Breaking News
Session Chair
Mark FORSTER
(SYNGENTA, Bracknell, United Kingdom)
11:40OC25 - Using Public Data for Statistical Scoring Functions
Christian KRAMER
(NOVARTIS, Basel, Switzerland)
12:00OC26 - In Silico Prediction of the Target Space Relevant to Malaria
Andreas SPITZMÜLLER
(FUNDACIÓ INSTITUT MAR D'INVESTIGACIONS MÈDIQUES, Barcelona, Spain)
12:20OC27 - Utopia Documents
Steve PETTIFER
(THE UNIVERSITY OF MANCHESTER, Manchester, United Kingdom)
12:40OC28 - Open Drug Discovery Intelligence: Open Phacts and SciBite
Lee HARLAND
(CONNECTED DISCOVERY, London, United Kingdom)
13:00Closing Lecture - Is it Just Me or Did the Haystack Grow? Molecular Design in a Time of Data Abundance.
Niklas BLOMBERG
(ASTRAZENECA, Mölndal, Sweden)
13:30Farewell Lunch
14:00: Open Phacts Workshop - "Introducing Open PHACTS"
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