Program for CUP X, held in Santa Fe, New Mexico, on March 8-11, 2009
Keynote Lecture:
Is protein classification necessary? And other short stories spanning 40 years, Barry Honig, Columbia University
Sunday, March 8th, 2009
Toolkit Session
- 3:00 What's New in OEChem 1.7?, Bob Tolbert, OpenEye
- 3:30 MDL Query and Reaction Support in OEChem, Krisztina Boda, OpenEye
- 4:00 Database extensions for fun and profit, Andrew Dalke, Andrew Dalke Scientific, AB
4:30 Tea
6:00 End of Session
Monday, March 9th, 2009 - Shape
Session 1:
- 8:45 Introduction, Anthony Nicholls, OpenEye
- 9:00 New Stuff. New people, new releases, new directions, Bob Tolbert, OpenEye
- 9:15 ROCS and the ROCS Query Editor, Bob Tolbert, Kevin Schmidt, Anthony Nicholls, OpenEye
- 9:45 Old Stuff. Ten years of CUP, Matt Stahl, OpenEye
- 10:00 ROCS, je t'adore! Peut-ĂȘtre, Pat Walters, Vertex
10:30 - 10:50 Tea
Session 2:
3:30 - 3:50 Tea
6:30, Poster Session, Open Bar and Food
Posters
- Iridium: A curated database of ligand-receptor complexes and binding data, Thahn Do, Stephen Warren, Gonzaga
- Rochambeau: Playing Games with ROCS, Imran Haque, Stanford
- Web application development for research cheminformatics, Jeremy Yang, UNM
- Statistical analysis of virtual screening, Mark McGann, OpenEye
- Perception and representation of alternate conformers in OEChem, Mike Word, OpenEye
- Shape multipoles and other approximate shape methods, Brian Kelley, OpenEye
- Exploiting GPCR Activity Data En Masse: GA-Focused Descriptor Active Subspace (GAFDAS), Carleton Sage, Arena Pharmaceuticals
- Comparing Maximum Common Substructure Search Methods, Krisztina Boda, OpenEye
- Canonical Isomeric Smiles Generation, Krisztina Boda, OpenEye
- High performance cheminformatics: Squeezing performanc out of chemical file I/O, Brian Cole, OpenEye
- Visualizing charge density and solvation energy on a grid, Ben Ellingson, OpenEye
- ROCS Color is boring. Is that a good thing? Discuss, Kim Branson, Stanford
- Non-bulk-like solvent in the ribosome exit tunnel, Del Lucent, Stanford
- Entropic contributions to binding and transfer., Stan Wlodak, OpenEye
- Bench: Developing a cheminformatics platform using Eclipse RCP and OpenEye software, Paul Watson, Arena Pharmaceuticals
- Shape and Color Clustering with SAESAR, Norah MacCuish, Mesa Analytics
- Novel Applications of Python in Computational Chemistry Workflows, Alexander Bayden, Virginia Commonwealth University
- Evaluation of DOCK for Reproducing Crystallographic Binding Poses, Sudipto Mukherjee, Trent E. Balius, and Robert C. Rizzo, Stony Brook University
- Choosing Floating Point Models for Reproducibility or Performance, Ronald Green, Intel Corporation
Tuesday, March 10th, 2009 - The Levinthal Day
Session 3:
- 8:40 Reprise
- 8.45 All the truth in the world adds up to one big lie: the need for significantly improved analysis of experimental and computational data., Vijay Pande, Stanford
- 9.20 Lies, Damned Lies, and Molecular Modeling: It's Almost Always Worse Than You Think, Steve Muchmore, Abbott
- 9.55 Why is Quantum Mechanics not more useful?, Tom Darden, OpenEye
10:30 - 10:50 Tea
Session 4:
3:40 - 4:00 Tea
- 4.00 Protonate3D Assignment of Protonation State and Geometry in Macromolecular Structures, Paul LaBute, CCG
5:30 The Levinthal Lecture: Barry Honig, Columbia University
Is protein classification necessary? And other short stories spanning 40 years
Wednesday, March 11th, 2009 - Electrostatics
Session 5:
10:00 - 10:20 Tea
Session 6:
3:30 Tea