Sunday, March 7, 2010
Afternoon session
- OE Toolkits - Technical Session - (organizer: Bob Tolbert, OpenEye)
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
- 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
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.
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.
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?"
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