CUP VI begins at 1:30PM on Sunday, February 20 and continues till 5PM on Tuesday, February 22. A separate full day of training will be offered on Wednesday, February 23. This will all take place at La Posada de Santa Fe Resort and Spa, in Santa Fe, New Mexico, USA.
| Sunday, February 20 |
| 12.00-1.00 Check in
|
| Session One -- Chair: Matt Stahl |
| 1.15 |
Welcome
|
Anthony Nicholls, OpenEye
|
| 1.30 |
Omega Redux
[PPT]
|
Matt Stahl and Geoff Skillman, OpenEye |
| 2.30 |
Similar Ligands Bind in a Similar Fashion
[abstract]
[PDF] |
Jonas Boström, AstraZeneca
|
| 3.00 |
Argument Sketch |
|
| 3.15 |
Afternoon Tea |
|
| 3.45 |
Conformational Consensus as a Method to Distinguish
Agonists from Antagonists: Identification of Selective Conformations and
Pharmacophore Model Generation
[abstract]
|
Gregory Tawa, Wyeth Research |
| 4.15 |
The Impact of in-silico Methods on Lead Discovery
[abstract]
|
Pat Walters, Vertex Phamaceuticals
|
| 4.45 |
Break for Dinner
|
|
|
| Session -- Posters and Demos |
| 6.30-8.30 Open bar hosted by
Delano Scientific LLC.
|
|
|
|
Posters -- Chair: Jeremy Yang |
|
Searching Libraries and Searching Patents
[abstract]
[PDF]
|
John Barnard, Barnard Chemical Information Ltd.
|
|
Smidgen: A simple program for the production of
dictionaries for crystallographic refinement using OMEGA and OEChem.
[abstract]
|
Joel Bard, Wyeth
|
|
Enhancing OMEGA With Experimental
Data From the CSD
[abstract]
|
Jens Sadowski and Jonas Boström, AstraZeneca
|
|
Using ROCS, EON, FEPOPS and 2D methods for
prospective and retrospective similarity searching: experiences and
results
[abstract]
[PPT]
|
Ryszard Czerminsky, Novartis
|
|
Use of PyMOL with OpenEye Scientific Software
[abstract]
|
Warren L. DeLano, DeLano Scientific LLC
|
|
Chemical compound name tagging in literature
using Reel Two's Entity Extractor and OpenEye's OGHAM
[abstract]
[PPT]
|
Nicko Goncharoff, Reel Two, Inc.
|
|
SAESAR: A Program for Exploring Shape,
Electrostatics, and Structure Activity Relationships
[abstract]
|
Norah MacCuish(1), Anthony Nicholls(2), and John MacCuish(1), (1)Mesa
and (2)OpenEye |
|
Rapid Evaluation of Synthetic and Molecular
Complexity for In Silico Chemistry
[abstract]
|
Tharun Kumar Allu and Tudor Oprea, University of New Mexico |
|
Mapping of Biological Function with Shape
Fingerprints: Identifying Shape Space which
Well-Predicts Function
[abstract]
[PDF]
|
James Haigh, University of Sheffield, and
Alfred A. Rabow, AstraZeneca |
|
A quick and dirty estimate of logP using MPEOE
charges and ZAP solvation
[abstract]
|
Clayton Springer, Novartis
|
| |
Omega and Rocs: Performance on SGI Altix Family of
Servers
[abstract]
|
Dan Stevens, SGI |
|
Ligand refinement with combined force field and
shape potential
[abstract]
[PNG]
|
Anthony Nicholls,
Geoff Skillman and Stan Wlodek, OpenEye
|
|
Some New Canonicalization Tools for Chemoinformatics
[abstract]
[PNG]
|
Jeremy Yang, OpenEye
|
|
|
|
| Demos - Chair: Joe Corkery |
|
| 6.30 |
PyMOL w/ OE inside |
Warren L. DeLano, DeLano Scientific LLC
|
| 6.45 |
http://surechem.reeltwo.com |
Nicko Goncharoff, Reel Two, Inc.
|
| 7.00 |
Omega and Rocs: Performance on SGI Altix Family of
Servers
|
Dan Stevens, SGI |
| 7.15 |
Viva la Vida II
|
Kevin Schmidt and Joe Corkery, OpenEye |
| 7.30 |
SAESAR: A Program for Exploring Shape,
Electrostatics, and Structure Activity Relationships |
Norah MacCuish(1), Anthony Nicholls(2), and John MacCuish(1), (1)Mesa
and (2)OpenEye |
| 7.45 |
Lexichem plugin for Adobe reader |
Geoff Skillman, OpenEye |
| 8.00 |
demo.eyesopen.com |
Jeremy Yang, OpenEye |
|
|
|
| Monday, February 21 |
| 8.15 |
Tea, Coffee and Pastries. |
|
| Session Two -- Chair: Bob Tolbert |
| 9.00 |
Creating a ChemInformatics Data System for Public
Consumption
[abstract]
[PDF]
|
Evan Bolton, National Center for Biotechnology Information |
| 9.30 |
Chemoinformatics Applications for Chemists using
OpenEye and Oracle
[abstract]
|
Paul Watson, Arena Pharmaceuticals |
| 10.00 |
Argument Sketch |
|
| 10.15 |
Mid-Morning Tea |
|
| 10.45 |
OEChem in PubChem: Parsing Legacy Data and
Cleaning Up PDB Small Molecules
[abstract]
[PPT]
|
Paul Thiessen, National Center for Biotechnology Information |
| 11.15 |
A Protein Crystallographer's Perspective: Why
Our Structures Aren't Perfect and What We Can Do about It
[abstract]
[PDF]
|
Tom Transue, NIEHS, NIH
|
| 11.45 |
Wrap-up / More Argument |
|
| 12.00 |
Group Lunch -- Sponsored by SGI |
| Session Three -- Chair: Geoff Skillman |
| 1.30 |
Argument Sketch |
|
| 1.45 |
Docking results with FRED
[PPT]
|
Mark McGann, OpenEye |
| 2.15 |
Enrichment enhancement in high throughput
virtual screening through a combination of FRED, ROCS, EON scores and
naïve Bayesian classification
[abstract]
|
Lakshmi Narasimhan, Pfizer |
| 2.45 |
Afternoon Tea |
|
| 3.15 |
A modest proposal on Virtual Screening: We hold
these truths to be self-evident
[abstract]
[PDF]
|
Glen Kellogg, Virginia Commonwealth University
|
| 3.45 |
If ZAP is so good, how do you get it to work in
PBSA style calculations?
[abstract]
|
Steven Muchmore, Abbott Laboratories |
| 4.15 |
Afternoon Tea |
|
| 4.45 |
Levinthal Lecture:
The Role of Quantum Mechanics in Structure-Based Drug
Design
[abstract]
|
Kenneth Merz, Penn State University |
|
|
|
| Tuesday, February 22 |
| 8.15 |
Tea, Coffee and Pastries. |
|
| Session Four -- Chair: Roger Sayle |
| 9.00 |
Vida 2.0: Viva la Vida |
Brian Kelley, OpenEye |
| 9.30 |
Virtual Classrooms and E-Learning, Bringing
Cheminformatics Training Into
Academic and Industrial Settings
[abstract]
[PPT]
|
Norah E. MacCuish and John D. MacCuish, Mesa Analytics |
| 10.00 |
Argument Sketch |
|
| 10.15 |
Mid-Morning Tea |
|
| 10.45 |
Using OEChem to Extend PostgreSQL
[abstract]
[HTML]
|
TJ O'Donnell, O'Donnell Associates |
| 11.15 |
PyZap, PyShape, and OEJava
[PPT] |
Bob Tolbert, OpenEye |
e-preview:
Searching US Patent Data for Chemical
Structures
[abstract]
[PPT]
(to be presented at the 229th National ACS Meeting in San
Diego, March 2005) |
Jim Cooper, IBM |
| 11.45 |
Break for Lunch |
| Session Five -- Chair: Anthony Nicholls |
| 1.30 |
Argument Sketch |
|
| 2.00 |
Pharmacophore Searching with OEChem
[abstract]
[PPT]
|
Greg Bakken, Pfizer
|
| 2.30 |
A Genetic Algorithm for Pharmacophore
Elucidation
[abstract]
[PPT]
|
Gareth Jones, Arena Pharmaceuticals
|
| 3.00 |
Afternoon Tea |
|
| 3.30 |
StructureBrowser: Surfing shape & structural
property landscapes
[abstract]
|
Ragu Bharadwaj, Vertex |
| 4.00 |
Got the Dielectric Revolutionary Blues |
Anthony Nicholls, OpenEye |
| 4.30 |
General Discussion, Final Arguments and Wrap-up |
|
| 5.00 |
Break |
|
| Session -- Tequila and Handguns |
| 7.00 | Dinner at the
Guadalajara Grill
(3788 Cerrillos Rd, 505-424-3544) -- hosted by OpenEye
|
|
|
|
| Wednesday, February 23 |
| 9-5 |
Training -- see separate schedule |
![[PNG]](wlodek/wlodek_poster_cup6.png){kind=link}
![[PNG]](yang/yang_canonical_poster_cup6.png){kind=link}