Sunday, March 7, 2010
Afternoon session
- OE Toolkits - Technical Session - (organizer: Bob Tolbert, OpenEye)
- 2:00 Bob Tolbert, OpenEye - Better Depictions with Ogham
- 2:30 Krisztina Boda, OpenEye - OEGraphSim: A new toolkit for fingerprinting
- 3:00 Break
- 3:30 Brajesh Rai, Pfizer - Application of OE Spicoli at Pfizer
- 4:00 Alberto Gobbi, Genentech - Handling Tautomers and Uncertain Stereochemistry in Compound Registration
- 4:30 Paul Watson, Arena - Harder, Better, Faster, Stronger: Putting OpenEye Tools To Work
Monday, March 8, 2010
Morning session: Welcome
- 8:45 Anthony Nicholls: Updates and Philosophies..
- Practical Electrostatics - how far do we have to go?
Evaluations of what the current state-of-the-art can and can't calculate - 9:15 Anthony Nicholls, OpenEye - Perspective: Electrostatics: Why I keep bothering
- 9:30 Matt Geballe, OpenEye - SAMPL2, the beat goes on...
- 10:00 Tea
- 10:30 Andy Grant, AstraZeneca - High quality experimental data and molecular electrostatics
- 11:00 Jean-Francois Truchon, Merck-Frosst - EPIC: Who Cares?
- 11:30 Mike Word, OpenEye - What’s Szmappening?
- Monday Lunch: Overview of OpenEye Software by OpenEye Staff
Afternoon session
- Fragment-based Drug Discovery: Primary tool or tactic of last resort?
What and when is the appropriate use of FBDD? - 2:30 Anthony Nicholls, OpenEye - Perspective: Information content and fragments
- 2:45 Jeff Blaney, Genentech - There’s something about fragments...
- 3:30 Tea
- 4:00 Lakshmi Narasimhan, Pfizer - Low molecular weight leads for biotin Carboxylase and XIAP: Identification by virtual screening, elucidation of binding mode by NMR/Xray and elaboration by library design
- 4:30 Don Huddler, GlaxoSmithKline - Fragment Based Lead Discovery: A Large Pharma Perspective
- 5:00 Philip Hajduk, Abbott - Fragmented Thinking...
- 5:30 Finish
Evening session
- Poster Session and Dinner
- Andrew Binkowski, University of Chicago/Argonne National Laboratory - High-Throughput Computational and
Experimental Ligand-Binding Pipeline for Human Pathogen Targets - Alberto Gobbi, Genentech - Handling Tautomers and Uncertain Stereochemistry in Compound Registration
- Viktor Hornak, Merck - Comparison of robustness and quality of several small molecule force-fields
- Predrag Kukic, University College Dublin - Improving the analysis of NMR spectra tracking pH-induced conformational
changes: Removing artefacts of the electric field on the NMR chemical shift - Duncan Poole, NVIDIA - Progress in Life Sciences on NVIDIA GPUS
- Clinton Threlfall, Critical Outcome Technologies - Some Probable Binding Modes of Flt3 Inhibitors
- Michael Wall, Los Alamos National Laboratory - Computational Analysis of Protein Dynamics to Predict Ligand-Binding Sites
- Martin Weisel, Roche - Mining Protein-Ligand Interactions: Making Complex Structures Simple
- OpenEye posters from:
Krisztina Boda - OEGraphSim: A new toolkit for fingerprinting
Tom Darden - How to Sample Rotations
Laszlo Fusti Molnar - Optimizing new intermolecular interaction force fields to CCSD(T) CBS energies
Paul Hawkins - Conformational Sampling in the Solid State
Brian Kelley - ShapeFit: poser or poseur?
Mark McGann –
- Andrew Binkowski, University of Chicago/Argonne National Laboratory - High-Throughput Computational and
Tuesday, March 9, 2010
Morning session
- Careful, that thing is loaded - optimizing the interaction between Medicinal Chemistry and Modelling - (guest organizer: Pat Walters, Vertex Pharmaceuticals)
It doesn't matter how good your work is if the chemists ignore it. - 8:55 Pat Walters, Vertex - Welcome to my symposium
- 9:00 Stephen Johnson, Bristol-Meyers Squibb - We don’t make widgets: a quest for relevant performance
metrics in CADD - 9:30 Dan Ortwine, Genentech - Shaping Chemists' Expectations Toward Modeling (and Modelers) - and Vice Versa
- 10:00 Tea
- 10:30 Marti Head, GlaxoSmithKline - Please won't you make this molecule for me?
- 11:00 Steve Muchmore, Abbott - Cheminformatics Tools For Medicinal Chemists
- 11:30 Youssef Bennani, Vertex - Meddling with Modeling
Afternoon session
- MMPB: Panacea, useful or useless?
Some rely on it, some find it useful and some can't get anything out of it at all. Some leading lights will be asked to give their opinion. - 2:30 Anthony Nicholls, OpenEye - Perspective: A little Physics is a dangerous thing
- 2:45 Scott Brown, Abbott - My CUP Presentation
- 3:15 Chris Bayly, Merck-Frosst - Limited Progress in Medium-Throughput MM_PBSA
- 3:45 Tea
- 4:15 Eric Manas, GlaxoSmithKline - MM-PBSAy What?
- 4:45 Richard Dixon, Vertex - What is this usefulness you speak of?
- 5:15 Break
Levinthal Lecture
- 5:30 Molecular Evolution: The Created and the Creators and the Puzzle of Design, Dr. Ajay Jain, UCSF
- 6:30 Finish
Wednesday, March 11, 2010
Morning session
- Statistical Reasoning in Molecular Modeling and Ligand Design
How best to use the information we have, whether from ligands, proteins or literature - 8:45 Anthony Nicholls, OpenEye - Perspective: Ligands and information content
- 9:00 Ajay Jain, UCSF - Not QSAR: Ligand-based binding pocket induction for activity prediction
- 9:30 Evan Bolton, NCBI - Shape and feature analysis of PubChem's biological data
- 10:00 Tea
- 10:30 Greg Tawa, BHSAI - Computation of 3D Queries for ROCS Based Virtual Screens
- 11:00 Ryszard Czerminski, AstraZeneca - QSAR's null hypothesis
- 11:30 Terry Stouch - Statistical reasoning with ligands: Is it possible?
Afternoon session
- New technology and old dogs
Workflows, GPU's and clouds, oh my! Plus a round-table: "Graphical scripting: Programming beyond our competence?" - 2:30 Anthony Nicholls, OpenEye - Perspective: Old dogs don't need new tricks, we need old ones
- 2:35 Andrew Dalke, Dalke Scientific - Evils of Knime
- 2:55 Bob Tolbert, OpenEye - Polyglot Programming with the OpenEye Toolkits
- 3:20 David Lawson, Takeda San Diego - Pipe-lining with OEChem in MOE
- 3:45 Tea
- 4:05 Brian Cole, OpenEye - GPUs: What is all the fuss about?
- 4:30 Imran Haque, Stanford - LINGOs & GPUs
- 4:55 Rob Futrick, Cycle - "Cloud computing"
- 5:25 Round Table - So what do we really need?
- 5:30 Finish
Evening session
- Conference dinner for attendees
Thursday, March 12, 2010
Morning session
- VIDA Extensions and Enterprise Deployment - Technical Session - (organizer: Joe Corkery, OpenEye)
- 9:00 Kevin Schmidt, OpenEye - Customizing and Extending VIDA: An Overview
- 9:30 Brian Kelley, OpenEye - VIDA Labs: A Peek Inside The Future of VIDA
- 10:00 Break
- 10:30 Joe Corkery, OpenEye - Enterprise Deployment (aka Evading Corporate IT)
- 11:00 Matt Stahl, OpenEye - Supervidafragilisticsomegashapespicoli