| Saturday, Feb. 22 |
| Afternoon: |
Training: 2pm-5pm - Software Overview, Vida and Fred in Detail
More information about and registration for training
|
| Evening: |
| AFITT meeting: 7pm - Members Only |
| Sunday, Feb. 23 |
| Morning: |
|
Welcome, Wilkommen, Bienvenue, Witaj |
|
| 8.15 |
The Gathering: Tea, Coffee and Pastries. |
|
| 8.40 |
Welcome to our World & Who are all these people? |
Anthony Nicholls |
|
Toolkits |
|
| 9.00 |
What a Piece of Work is OEChem! How noble in reason! How infinite in faculty! |
The Stahl-Sayle-Skillman Hive-Mind |
| 9.40 |
PyOEChem: It just isn't fair! |
Bob Tolbert |
| 10.00 |
OEChem: I never doubted for a moment |
Pat Walters, Vertex |
| 10.30 |
Morning Tea |
|
| 10.50 |
The CADAVER Toolkit: VIDA goes back to school |
Joe Corkery, Kevin Schmidt |
| 11.20 |
Force Fields: Who knew they'd be useful? |
Stan Wlodek, Anthony Nicholls |
| 11.50 |
FizzChem |
Matt Stahl |
| 12.15 |
Lunch: Seek and thou shalt find! |
|
|
| Afternoon: |
|
Docking |
|
| 1.30 |
Incorporating Entropic Loss Due to Binding in Virtual Screening |
Sumeet Salaniwal, Wyeth Research |
| 2.00 |
Is there life after docking? Consensus scoring, solvation, and dynamics |
David Lorber, Structural Genomix |
| 2.30 |
A Critical Assessment of Docking Programs. Do any of them really work? |
Marti Head, GlaxoSmithKline |
| 3.00 |
Shape Seems to be Important for Docking |
Geoff Skillman |
| 3.45 |
Afternoon Tea |
|
| 4.00 |
The Levinthal Lecture: "Live and Uncensored!" |
Tack Kuntz |
| 5.00 |
Break for Dinner and poster/demo preparation |
|
|
| Evening: |
| 7.00 |
Posters & Demos
- Poster/demo: Chemtatto and shape clustering with lead hopping,
Norah and John MacCuish, Mesa Analytics & Computing
- Poster/demo: A metric for molecular complexity,
Tharun Kumar Allu and Tudor Oprea, University of New Mexico
PDF
- Poster: An algorithm to sample receptor flexibility in
molecular docking,
Binqing Wei, Northwestern Univ Medical School
- Poster/demo: Using PyMOL with OpenEye Scientific Software,
Warren DeLano, DeLano Scientific and Sunesis Pharmaceuticals
- Poster: The Montreal Collaboration on Scoring Functions (MCScF),
Christopher Bayly, Merck
- Poster: Approximate Solvation Models,
Matthew Sykes, University of Sheffield
- Poster: Approaches to Continuum Solvation Models,
Christine Kitchen, University of Sheffield and AstraZeneca
- Poster/demo: Structural searching using MySQL and OEChem,
Jeremy Yang, OpenEye
HTML
- Demo: VIDA, Joe Corkery, OpenEye
- Demo: FRED, Mark McGann, OpenEye
- Demo: XOEChem, Matt Stahl, OpenEye
|
|
| 9.00 |
May we introduce you to this stuff called: 'Tequila'? |
|
|
| Monday, Feb. 24 |
| Morning: |
|
Tequila Hangover Remedy |
|
| 8.15 |
Tea, Coffee and Pastries. |
|
| 8.45 |
Review of Sunday's Festivities |
Anthony Nicholls |
|
Shape |
|
| 9.00 |
ROCS, MOCS and Electro-ROCS |
Bob Tolbert |
| 9.30 |
Tversky Shape Clustering for Screening Data
HTML
PPT
|
Norah and John MacCuish, Mesa Analytics & Computing |
| 10.00 |
A New Look at Clustering Large Datasets
HTML
|
Robin Hewitt, Hewitt Consulting |
| 10.30 |
Morning Tea |
|
|
Proteins |
|
| 10.45 |
A Hacker's Guide to Protein |
Malin Young, Sandia National Labs |
| 11.15 |
Proteins, Crystallography, Databases and All That |
Tom Peat, Jon Christopher |
| 11.45 |
Andrews Binding Energy: Can it be revisited?
HTML
PPT
|
Tudor Oprea, U. New Mexico |
| 12.15 |
Lunch: You know the drill. |
|
|
| Afternoon: |
|
Electrostatics |
|
| 1.45 |
Prediction of Hydrogen-bond strengths
HTML
PPT
|
Peter Kenny, AstraZeneca |
| 2.15 |
GBSA and other bad theories of electrostatics
HTML
PPT
|
Anthony Nicholls |
| 2.45 |
Zap and Quantum Mechanics: Doing it Right? |
Andrew Grant, AstraZeneca |
| 3.15 |
Perfect, Efficient and Most Excellent Charges
HTML
PPT
|
Roger Sayle |
| 3.45 |
Final Thoughts, Initial thoughts on CUP V |
Anthony Nicholls |
| 4.00 |
Maximal dispersal to demos, mini-sessions and strategic think-tanks |
|
| 6.00 |
Clear on out |
|
|
|
Monday Evening:
|
|
|
| Wednesday, Feb. 26 |
| Afternoon: |
Training: 2pm-4pm - ROCS and Shape, Something for Everyone
More information about and registration for training |