Santpoort, Netherlands
May 15-17, 2013
EuroCUP VI will be held May 15-17, 2013 at the Duin & Kruidberg Hotel in Santpoort, Netherlands (near Amsterdam). The main sessions start on Wednesday afternoon (May 15) preceded by an optional pre-meeting Toolkit Session on Wednesday morning. The program of speakers is listed below. More details, including talk titles will be available soon. Check back again soon for additional information. We are still accepting requests for poster presentations.
We look forward to seeing you!
Wednesday, May 15, 2013
- Session 0: Toolkits (9:00 - 12:30) (Pre-meeting session)
- 9:00 - Dave Cosgrove, AstraZeneca - "Using the OEChem Toolkits to develop a tool for searching for controlled substances"
- 9:30 - Andrew Dalke, Dalke Scientific - "Automatic Pattern Selection for Substructure Fingerprint Screens"
- 10:00 - Jose Batista, OpenEye - "Scaffold Networks: A tool for mining scaffolds and biological annotations"
- 10:30 - Morning Break
- 11:00 - Danny Dannaher, H. Lundbeck - "A tale from a VIDA extension developer"
- 11:30 - Adrian Schreyer, University of Cambridge - "The CREDO structural interactomics database and PostgreSQL as an application platform for drug discovery"
- 12:00 - Matt Geballe, OpenEye - "SiteHopper: Using Toolkits to Ignore Ligands and Compare Protein Binding Sites"
- Session 1: Shape & Electrostatics (15:00 - 18:00)
- 14:45 - Anthony Nicholls, OpenEye Welcoming remarks
- 15:00 - Jonas Bostrom, AstraZeneca - "Shape and electrostatics in drug projects - what a bloody success"
- 15:30 - Nathan Brown, Institute of Cancer Research - "Bioisosteres in Medicinal Chemistry"
- 16:00 - Evan Bolton, NIH - "PubChem3D: A virtual screening platform"
- 16:30 - Afternoon Break
- 17:00 - Gunther Stahl, OpenEye - "Quo vadis EON? - Take a look from another angle"
- 17:30 - Andreas Evers, Sanofi - "CROSS: An efficient workflow for reaction-driven rescaffolding and sidechain optimization using robust Chemical Reactions and Available Reagents"
- Poster Session, welcome drinks and buffet dinner (18:30 - late)
- Loredana Spadola, AstraZeneca, UK - "Meet your MATCH: a new similarity search method based on matched molecular pairs"
- Paul Czodrowski, Merck KGaA - "From SZMAP to Lead"
- Michael Margreiter, University of Innsbruck - "Probing Aromatic- Heteroaromatic Interactions for Ligand Optimization"
- Inna Slynko, MLU Halle - "Combination of ligand- and structure-based approaches for searching novel PRK1 kinase inhibitors"
- Sabrina Wollenhaupt, University of Technology Braunschweig - "inSARa Networks for Ligand-based Analysis of Target Similarities"
- Daniel Parton, Memorial Sloan-Kettering Cancer Center - "Redesigning Drug Design: Toward Efficient, Quantitative Prediction of Ligand Binding Affinities"
- Roger Sayle, NextMove Software - "Extract, Analysis, Atom Mapping, Classification and Naming of Reactions from Pharmaceutical ELNs"
- Andrew Hinton, Digital Science - "From Famine to Feast: the
Patent Chemistry Big Bang in PubChem" - Laszlo Fusti-Molnar, OpenEye - "Polymorph Crystal Structure Prediction"
- Laszlo Fusti-Molnar, OpenEye - "Higher order electrostatics for macromolecules"
Thursday, May 16
- Session 2: Water Energetics (9:00 - 10:30)
- 9:00 - Jasna Klicic, Boehringer Ingelheim - "Role of water energetics in elucidating SAR"
- 9:30 - Matt Geballe, OpenEye - "Exploring Binding Pocket Electrostatics with SZMAP"
- 10:00 - Francesca Deflorian, Heptares - "The new wave in GPCR drug design: Full SBDD - from docking servers for chemists to design/prediction of druggability, potency and kinetics using water network energetics"
- 10:30 - Morning Break
- Session 3: New Frontiers at OpenEye (11:00 - 12:30)
- 11:00 - Matt Stahl, OpenEye - "Romeo and Juliet. Cheese and Wine. OpenEye and Spotfire"
- 11:30 - Joe Corkery, OpenEye - "Clouds on the Horizon"
- 12:00 - Laszlo Fusti-Molnar, OpenEye - "Steps towards more accurate intermolecular interactions for organic crystal structure predictions and protein ligand interactions"
- 12:30 - Lunch
- Session 4: Statistics & Modeling (14:30 - 17:00)
- 14:30 - Anna Linusson Jonsson, Umea University - "Avoid the illusions: Know the boundaries and aim for balance"
- 15:00 - Paul Czodrowski, Merck KGaA - "Special k: kv11.1, kSAR, kappa"
- 15:30 - Afternoon Break
- 16:00 - Pat Walters, Vertex - "Just Because You Published It Doesn't Mean It's RIght - An Examination of Common Statistical Errors in CADD Papers"
- 16:30 - Anthony Nicholls, OpenEye - "Small science, Big Data, and a gigantic lack of statistics"
- Castallian Allocution (17:15)
- Martin Stahl, F. Hoffman-La Roche - "Predicting, Creating and Storytelling"
Friday, May 17
- Session 5: Practical Applications to Drug Discovery (9:00 - 12:00)
- 9:00 - Dave Wood, Novartis - "QSAR with Predictive Distributions"
- 9:30 - Daniel Warner, Evotec - "ADMET modelling: where is it worth the effort?"
- 10:00 - Morning Break
- 10:30 - Jerome Hert, F. Hoffman-La Roche - "A free open source torsion library"
- 11:00 - Morten Langgard, H. Lundbeck - "Using VIDA as a MedChem Desktop Modeling tool - the bumpy road to ..."
- 11:30 - Ed Griffen, Medchemica - "Towards Evidence Based Medicinal Chemistry via Big Data Analysis"