Toledo, Spain
April 22-23, 2009
Program for EuroCUP III, held in Toledo, Spain, April 22-24, 2009
Wednesday, April 22, 2009
Pre-meeting Toolkit Session
- 9:30 What's New in OEChem, Bob Tolbert, OpenEye [pdf 694 K]
- 10:00 MDL Query and Reaction Support in OEChem, Krisztina Boda, OpenEye
- 10:30 Database Extensions for Fun and Profit, Andrew Dalke, Dalke Scientific Software AB
11:00 Morning Break
- 11:30 Combining toolkits: Marriages made in Heaven, Paul Hawkins, OpenEye
- 12:00 Scripting in Vida, Geoff Skillman, OpenEye
12:30 End of Toolkit Session & lunch
Session 1: Shape & Electrostatics
- 15:30 ROCS and the ROCS Query Editor, Bob Tolbert, OpenEye [pdf 82 K]
- 16:00 Karlsberg+ a Tool for Accurate pKa Computations in Proteins, Ernst-Walter Knapp, , Freie Universität Berlin
- 16:30 Novel Approach for Chemotype Hopping Based on Annotated Database of Chemically Feasible Scaffolds and a Case Study, Julen Oyarzabal, CNIO
17:00 Afternoon Break
- 17:30 Shape Descriptors: Sometimes Better than Nothing, Brian Kelley, OpenEye [pdf 1.95M]
- 18:00 Shaping the Future of in silico Drug Design: Accurate Small-molecule Conformations from Experiment,Andrew Almond, Conformetrix Limited [pdf 5.88M]
18:30 End of session 1
Posters:
- Identification of Novel Scaffolds from an Original Chemical Library as Potential Antipsychotics, David Rodríguez, Fundación Pública Galega de Medicina Xenómica
- Synthetic Accessibility and IP Protection in Fragment Based Design, Markus Gastreich, BioSolveIT
- A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor,Gary Tresadern, Janssen Pharmaceutica
- Mining Crystal Structure Databases for Compound Design, Andreas Steffen, Pfizer
- Automated Navigation through the MedChem Space, Obdulia Rabal, Spanish National Cancer Research Centre
- Conformer generation: Identifying and Learning from Failures, Paul Hawkins, OpenEye
- Comparing Maximum Common Substructure Search Methods, Krisztina Boda, OpenEye
- Canonical Isomeric Smiles Generation, Krisztina Boda, OpenEye
- Rochambeau - Playing Games with ROCS, Imran Haque, Stanford University
- GPUs: teraFLOPS, or teraFLAWED?, Imran Haque, Stanford University
- High performance cheminformatics: Squeezing performance out of chemical file I/O, Bob Tolbert, OpenEye
- gCOMBINE: A Graphical User Interface to Perform Structure-based Comparative Binding Energy (COMBINE) Analysis, Javier Klett, Centro de Biología Molecular Severo Ochoa
Thursday, April 23, 2009
Session 2: Fragment Design: Good Idea or the Latest Blind Alley?
- 9:00 Challenges in Fragment-based Discovery, Roderick Hubbard, Vernalis [pdf 4.47M]
- 9:30 Pharmacophore Development and NMR Validation of Small Fragments as Novel Heparanase Inhibitors,Rafael Gozalbes, CIPF [pdf 1.76M]
- 10:00 Growing Fragments at UCB, Richard Taylor, UCB Celltech
10:30 Morning Break
- 11:00 Multiple Roles of Computational Chemistry in Fragment Based Drug Design, Richard Law, Evotec
- 11:30 Fragment-based Design: a Promising Strategy, Hugo Kubinyi, BASF [pdf 541K]
- 12:00 FBDD, and Other Famous Land Wars in Asia, Peter Kenny, AstraZeneca, Anthony Nicholls, OpenEye
12:30 End of session 2 and lunch
14:00 OpenEye Product Demos, OpenEye
- VIDA & VIVANT for Collaborative Visualization and Data Analysis
- BROOD for Local Lead-Hopping With Shape and Electrostatics
Session 3: QSAR: Is it Worth it?
- 15:00 Descriptor-based Modeling of Ligand Binding - An Illusion?, Dragos Horvath, University of Strasbourg [pdf 2.63M]
- 15:30 AFMoCcon: Incorporating Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions, Holger Gohlke, Univ. of Düsseldorf [pdf 6.58M]
- 16:00 A Reconsideration of the QSAR Methodology and of Parameterization in Molecular Modeling, Anthony Nicholls, OpenEye
16:30 End of session 3 and afternoon break
17:00 Castalian Allocution: What Should we Publish - or not? Thoughts on the Journal Landscape and Publication Culture in the CADD/Cheminformatics Field, Jürgen Bajorath, University of Bonn
Friday, April 24, 2009
Session 4: Databases and Data Sources for Molecular Modeling
- 9:30 Iridium: Marginally Less Bad Than the Rest, Greg Warren, OpenEye [pdf 2.86M]
- 10:00 Crystal Contacts and Ligand Binding: Implications for Scoring Functions, Jens Erik Nielsen, University College Dublin [pdf 10.6M]
- 10:30 The Conversion of IUPAC's Compilations of pKas of Organic Acids and Bases into Substructure-searchable data, Tony Slater, pKaData Limited [pdf 255K]
11:00 Morning Break
- 11:30 A Database of Dipoles: How Old-school Experiments Can Help New-school Methods, Andrew Grant, AstraZeneca
- 12:00 View of an Outsider from the Inside: Ligand Treatment by the PDB, Terry Stouch, RCSB
12:30 End of session 4 — Concluding remarks, Anthony Nicholls, OpenEye
Lunch and departure