CCL: OpenEye CUP XIII - Final Agenda / Poster Presentations Still Welcome



Dear Colleagues,

 

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"