Strasbourg, France
April 16-18, 2008
Wednesday, April 16, 2008
Pre-meeting Toolkit Session
- 9:00 OpenEye Toolkit Update, Bob Tolbert, OpenEye
- 9:30 The OpenEye Toolkit - I Could Do My Job Without It, But It Wouldn't Be as Much Fun, David Cosgrove, AstraZeneca
- 10:00 AJAX and the OpenEye Tools, Andrew Dalke, Dalke Scientific Software
10:30 Morning Break
- 11:00 Applications of the OEShape Toolkit, Andrew Grant, AstraZeneca
- 11:30 Scripting in Vida, Joe Corkery, OpenEye
13:30 Registration
14:15 Welcoming remarks, Anthony Nicholls, OpenEye
Session 1: Shape & Electrostatics
- 14:30 EPIC: Accurate Molecular Polarizabilities Based on Continuum electrostatics, Chris Bayly, Merck Frosst
- 15:00 Conformers: the Sine Qua Non of Shape, Paul Hawkins, OpenEye [pdf 684 K]
- 15:30 Taming the Hydroxyl Rotor, Roger Sayle, OpenEye [pdf 412 K]
16:00 Afternoon Break
- 16:30 Tackling GPCRs: Identification of Novel Non-peptidic Bradykinin B1 Receptor Antagonists via a Combination of Ligand and Structure-based Techniques, Uwe Richter, Jerini AG
- 17:00 Shape, Color and Pharmacophores: the Impact of Alignment on Virtual Screening, Gerhard Wolber, Inte:Ligand
17:30 End of session 1
19:00 Cocktail dinner and poster session
Posters (Poster submission remains open until March 28th):
- Pharao: Gaussian Representation and Alignment of Pharmacophores, Gert Thijs, Silicos NV
- Fast Scaffold Hopping Using ROCS and Pipeline Pilot, Jerome Amaudrut, Solvay
- Learning Antibacterial Activity Against S. Aureus on the Chimiothèque Nationale Dataset, Gilles Marcou, Université Louis Pasteur
- Development of New in Silico Methods to Identify Ligands for Orphan GPCRs, Nathanaël Weill, Université Louis Pasteur
- COSMO-RS: Electrostatics and Solvation Thermodynamics from Quantum Chemistry, Andreas Klamt, COSMOlogic
- SiteAlign: a Simple and Fuzzy Method to Measure Similarity Between Binding Sites, Claire Schalon, Université Louis Pasteur
- Overcoming Challenges in the Communication of Chemical Information, Joe Corkery, OpenEye
- HS-Pharm: Hot Spots Guided Receptor-Based Pharmacophores, Caterina Barillari, Institute of Cancer Research
- Selective Structure-based Virtual Screening for Beta2 Adrenergic Partial and Full Agonists, Chris de Graaf, Université Louis Pasteur
Thursday, April 17, 2008
Session 2: Lead Optimization & Structure-based Design
- 9:00 On the Impact of Virtual Screening in Genuine Lead Generation Campaigns, Stefan Schmitt, AstraZeneca [pdf 128 K]
- 9:30 Fingerprinting Protein Cavities and Protein-ligand Complexes, Didier Rognan, CNRS [pdf 5.4 MB]
- 10:00 The Effects of Structural Changes on Molecular Properties: Matched Molecular Pair Analysis as a Tool for Lead Optimisation, Andrew Leach, AstraZeneca [pdf 824 K]
10:30 Morning Break
- 11:00 Comparative Evaluation of Protein- and Ligand-based Virtual Screening Protocols, Andreas Evers, Sanofi-Aventis
- 11:30 Dirt Squad! - Confessions of an AgroScientist, John Delaney, Syngenta [pdf 1.6 MB]
12:00 End of session 2 and lunch
13:30 OpenEye Products Demos, Joe Corkery & Kevin Schmidt, OpenEye
- VIDA & VIVANT for Collaborative Visualization and Data Analysis
- BROOD for Local Lead-Hopping With Shape and Electrostatics
Session 3: Prospective Science
- 14:30 SAMPL Reprise: Nostradamus, Bohr, Weathermen & Us, Geoff Skillman, OpenEye [pdf 1 MB]
- 15:00 A decade of blind tests of crystal structure prediction: organisation, outcomes and future, Graeme Day, University of Cambridge [pdf 888 K]
15:30 Afternoon Break
- 16:00 Ligand-based Methods for Inhibitors of Abeta Aggregation: Starting Points for Novel Alzheimers Therapeutics, Kim Branson, Stanford University
- 16:30 A Shape-based Journey from a Second Messenger to a Nanomolar Drug: NAADP to Ned-14, Sridhar Vasudevan, University of Oxford
17:00 End of session 3
17:15 Castalian Allocution: Living in Castalia - The Pitfalls in 'Rational' Design, Hugo Kubinyi, BASF and University of Heidelberg (retired) [pdf 768 K]
18:30 Departure for Barr — wine cellar visit and conference dinner
Friday, April 18, 2008
Session 4: Physical Property Prediction
- 9:00 A Survey of Halogens: Dummkopf, Where Have You Put the Lone Pairs?, Peter Kenny, AstraZeneca [pdf 748 K]
- 9:30 Unveiling the Janus Face of Organic Fluorine, Holger Gohlke, J.W. Geothe-University [pdf 17.1 MB]
- 10:00 Halogens, Smalogens: the Electrostatics of Awkward Compounds, Anthony Nicholls, OpenEye [pdf 1.1 MB]
10:30 Morning Break
- 11:00 Prediction of Aqueous Solubility in the Early Drug Discovery Phase, Bernd Beck, Boehringer-Ingelheim [pdf 920 K]
- 11:30 Tales of the Unexpected Similarity, Jurgen Bajorath, University of Bonn
12:00 End of session 4 — Concluding remarks, Anthony Nicholls, OpenEye
Lunch and departure