Dear Colleagues,

The final agenda fo= r 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 i= n 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 d= o ask you to register. We do hope that you will join us for what promises t= o 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-N=FCrnberg

Main Sessions=

Proteins: What information sh= ould we look for?

James Fraser, UCSF - "Some like it hot: Protein Conform= ational Ensembles by X-ray Crystallography"
Vijay Pande, Stanford Universi= ty - "New approaches to conformational sampling of peptides"
Michael Wall,= Los Alamos National Labs - "Protein Dynamics and Diffuse X-ray Scattering"=
Lauren Webb, University of Texas - "Exploring= Electrostatic Fields at the Protein-Protein Interface"

Myths in Modeling

<= ul type=3D"disc" style=3D"margin-bottom: 0in; ">

Colin Groom, CCDC - TBA

Ajay Jain, UCSF - "Myth= : You showed your method "works" so it must WORK!"Anthony Nicholls, OpenE= ye - TBA

Tudor Oprea, University of New Mexico - "Myths and half-truths I'= ve discovered while practicing cheminformatics"

Jeremy Tame, Yokohama Univ= ersity - "Some thoughts on scoring functions"

Sh= ape & Electrostatics

Andrew Grant, AstraZeneca - TBA=

Andrew Good, Gen= zyme - "Fragment fat wobbles too: Implications of promiscuous Pim-1 kinase = fragment inhibitor hydrophobic interactions for FBDD"

Paul Hawkins, OpenEy= e - 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?<= /em>

Carlet= on Sage, Arena - "Solubility in the Context of the Clinical Candidate Manif= old"
Dan Ortwine, Genentech - TBA
Steve Johnson, Bristol-Myers Squibb - T= BA
Discussion chaired by Kent Stewart, Abbott Labs

<= /ul>
New Things to Consider
=
Mike Schnieders, Univesity of Texas - "Pharmace= utical Applications of the Polarizable AMOEBA Force Field"
Yibing Shan, D.= E. Shaw - "How Does a Drug Molecule Find Its Target Binding Site in Src Ki= nase"
Colin Stultz, MIT - TBA
Shun Zhu, University of Iowa - "Accurate pr= ediction of mutational effects on the thermodynamics of inhibitor binding t= o 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 - "Spinni= ng your own cluster in the cloud: Cost, Security and Performance"
<= strong>Toolkit Session (Sunday March 4th)
Krisztina Bod= a, 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 - "W= orking with PubChem-sized data from home"
Matt Stahl, OpenEye - "The Ope= nEye Oracle Cartridge"
Pat Walters, Vertex - "OEChem everywheah - further= adventures in integration"