The final agenda for OpenEye's 13th annual CUP meeting is now
available and can be seen below. The meeting will be held March 5-7, 2012 at the
Eldorado Hotel & Spa in Santa Fe, NM. Professor Johnny Gasteiger will give the Levinthal keynote
lecture. In addition to the
main sessions, there will be a special pre-meeting session on toolkit
programming Sunday afternoon (March 4th) as well as a training program the
previous Thursday and Friday (March 1-2). The conference, as always, does not
have a registration fee, but we do ask you to register. We do hope that you will
join us for what promises to be one of the best CUP meetings yet. Poster
submissions are still welcome and can be made when
registering. Levinthal Lecture - Johnny Gasteiger, University of
Erlangen-Nürnberg
Main Sessions Proteins: What information should we look
for? - James
Fraser, UCSF - "Some like it hot: Protein Conformational Ensembles by X-ray
Crystallography"
- Vijay Pande, Stanford University - "New approaches to
conformational sampling of peptides"
- Michael Wall, Los Alamos National Labs - "Protein Dynamics and
Diffuse X-ray Scattering"
- Greg Warren, OpenEye - TBA
- Lauren Webb, University of Texas - "Exploring
Electrostatic Fields at the Protein-Protein
Interface"
Myths in Modeling - Colin Groom, CCDC -
TBA
- Ajay
Jain, UCSF - "Myth: You showed your method "works" so it must
WORK!"
- Anthony
Nicholls, OpenEye - TBA
- Tudor Oprea, University of New Mexico - "Myths and half-truths
I've discovered while practicing cheminformatics"
- Jeremy Tame, Yokohama University - "Some
thoughts on scoring functions"
Shape &
Electrostatics - Andrew
Grant, AstraZeneca - TBA
- Andrew Good, Genzyme - "Fragment fat wobbles too: Implications of
promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for
FBDD"
- Paul
Hawkins, OpenEye - TBA
- Dave Mobley, University of New Orleans - "Free energy calculations
using MD: Is that like free lunch?"
- Mike Word, OpenEye - TBA
To Affinity and
beyond: How important is solubility? - Carleton Sage, Arena - "Solubility in the
Context of the Clinical Candidate Manifold"
- Dan Ortwine, Genentech -
TBA
- Steve
Johnson, Bristol-Myers Squibb - TBA
- Discussion chaired by Kent Stewart, Abbott
Labs
New Things to Consider - Mike Schnieders, Univesity of Texas -
"Pharmaceutical Applications of the Polarizable AMOEBA Force
Field"
- Yibing
Shan, D. E. Shaw - "How Does a Drug Molecule Find Its Target Binding Site in Src
Kinase"
- Colin
Stultz, MIT - TBA
- Shun Zhu, University of Iowa - "Accurate prediction of mutational
effects on the thermodynamics of inhibitor binding to p38alpha MAP kinsase:
direct comparison of simulation with experiment"
Cloud
Computing - Greg
Bakken, Pfizer - "So This is the Cloud ... Now What?"
- Jose Duca, Novartis - "Reflecting on ways to
use the cloud in drug discovery and the importance of the scientist's current
address"
- Scott Le
Grand, Amazon - TBA
- Vijay Pande, Stanford University - "So you've got $10,000 - what
can Amazon EC2 (or the equivalent) get you in terms of improving accuracy or
precision?"
- Bob
Tolbert, OpenEye - "Spinning your own cluster in the cloud: Cost, Security and
Performance"
Toolkit Session (Sunday March
4th) - Krisztina Boda, OpenEye - "The Art of Chemistry"
- Craig Bruce, OpenEye - "Keepalive with OEChem
24x7x365"
- Ed
Cannon, OpenEye - "Lexichem, a New Era"
- Brian Cole, OpenEye - "Toolkit State of the
Union"
- Andrew
Dalke, Dalke Scientific - "Working with PubChem-sized data from
home"
- Matt
Stahl, OpenEye - "The OpenEye Oracle Cartridge"
- Pat Walters, Vertex - "OEChem everywheah -
further adventures in integration"
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