2010-04 | EuroCUP IV | Bergisch-Gladback, DE

9:00 Phillip Sawunyama OpenEye, USA - 11 Toolkits. What Can You Do With Them?
9:30 Dave Cosgrove AstraZeneca, UK - Using the OEToolkits to Go Beyond the Pale
10:00 Bob Tolbert OpenEye, USA - Better Depictions with Ogham
10:30 Break
11:00 Craig Bruce AstraZeneca, UK - Getting Webbed with OEChem
11:30 Andrew Dalke Dalke Scientific, Sweden - Dataflow vs. Scripting Languages
12:00 Trevor Kramer Vertex, USA - OEChem MySQL Storage Engine

Session 1:

Shape and Electrostatics 16:00 - 19:00
16:00 Neil Hales AstraZeneca (retired) and University of Manchester, UK - Shape Up or Ship Out: Library Design in 3D
16:30 Andreas Evers Sanofi-Aventis, Germany - Multiple Ligand Alignments by ROCS-based Similarity
17:00 Frederico Nardi Sanofi-Aventis, France - Topological Reshuffling: a Geometrically Rationalized "Me Too" Approach
17:30 Break
18:00 Peter Taylor AstraZeneca (retired), UK - Triage for Tautomers: from Casualties to Computation
18:30 Paul Hawkins OpenEye, USA - EON: I Cannot Tell You What It Is, You Have to See It For Yourself

Session 2:

9:00 Jens Nielsen University of Dublin, Ireland - Calculating Electrostatic Energies in Proteins: Benchmarking on Multiple Types of Experimental Data
9:30 Richard Law Evotec, UK - Use of FMO QM Calculations in Fragment-aided and Peptide Mimetic Based Drug Design
10:00 F. Javier Luque University of Barcelona, Spain - Solvent Effects in Biomolecules: From First-Principles to Applications in Drug Discovery
10:30 Break
11:00 Stan Wlodek OpenEye, USA - Can a Fast Estimate of Binding Entropy Be Accurate?
11:30 Holger Gohlke University of Düsseldorf Germany - Neither Small nor Unimportant, Yet Overlooked: How Much Unbound Ligands Contribute to the Thermodynamic Inhibition Profile of Thrombin Inhibitors

Session 3:

Are Proteins Useful for Drug Discovery? 14:30 - 17:00
14:30 Mike Word OpenEye, USA - When Is PB Wrong and What Can We Do About It?
15:00 Oliver Korb CCDC, UK - Ensemble Docking Revisited
15:30 Break
16:00 Mark McGann OpenEye, USA - Hybrid Docking
16:30 Steve Muchmore Abbott Laboratories, USA - RocsDock II: Shape-Based Pose Generation Using Known Structures As Templates

Castalian Allocution 17:15 - 18:15
Jean-Louis Reymond University of Berne, Switzerland Mining the Chemical Space for Drug Discovery

18:30 Coach for Conference Dinner at the Früh Brewery in Cologne (back to the hotel around 23:00)

Session 4:

9:00 Hugo Kubinyi BASF and University of Heidelberg (retired), Germany - Scaffold Hopping - A Successful Design Strategy
9:30 Daniel Warner AstraZeneca, UK - WizePairZ - A Novel Algorithm to Identify, Encode and Exploit Molecular Matched Pairs with Unspecified Cores in Medicinal Chemistry
10:00 Jonas Boström AstraZeneca, Sweden - Exploiting the Amazon.com Feature "People Who Bought...Also Bought..." in Reagent Selection
10:30 Break
11:00 Jürgen Bajorath University of Bonn, Germany - Extracting SAR Rules from Compound Data
11:30 Geoff Skillman OpenEye, USA - Exploring Local Shape Space with Fragment Replacement

As always, except for training, there is no registration cost for the meeting. Attendees need only to cover travel and accommodation.

Aim for Cologne-Bonn airport (CGN). Then a 15-20 minute taxi ride gets you to the hotel.