CUP XIII

OpenEye's 13th annual CUP meeting will be March 5-7, 2012 at the Eldorado Hotel & Spa in Santa Fe, NM. We have an exciting schedule of sessions which are detailed below. In addition, on Monday night we will have our now traditional poster session. We will also have a special pre-meeting session on toolkit programming on Sunday afternoon (March 4th) and 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 can 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. Pictures from previous meetings can be found here.

Reserve your hotel room now to ensure that you get the special conference rate.

Register for CUP.

Register for Lunchtime Sessions.

Sunday, March 4, 2012

Toolkit Session

• 2:00 pm - Brian Cole, OpenEye, "Toolkit State of the Union"
• 2:30 pm - Krisztina Boda, OpenEye, "The Art of Chemistry"
• 3:00 pm - Andrew Dalke, Dalke Scientific, "Working with PubChem-sized data from home"
• 3:30 pm - Break
• 4:00 pm - Craig Bruce, OpenEye, "Keepalive with OEChem 24x7x365"
• 4:30 pm - Ed Cannon, OpenEye, "Lexichem, a New Era"
• 5:00 pm - Matt Stahl, OpenEye, "The OpenEye Oracle Cartridge"
• 5:30 pm - Pat Walters, Vertex, "OEChem everywheah - further adventures in integration"

Evening

• 6:00 - 9:00 pm - Cocktail reception

Monday, March 5, 2012

Opening

• 8:00 am - Sign in opens
• 8:15 am - Coffee & pastries
• 8:45 am - Anthony Nicholls, OpenEye, "Welcoming Remarks"

Proteins: What information should we look for?

• 9:00 am - James Fraser, UCSF, "Some like it hot: Protein Conformational Ensembles by X-ray Crystallography"
• 9:30 am - Michael Wall, Los Alamos National Labs, "Protein Dynamics and Diffuse X-ray Scattering"
• 10:00 am - Coffee & Tea
• 10:30 am - Greg Warren, OpenEye, "The Iridium Database and other Land Wars in Asia"
• 11:00 am - Lauren Webb, U. Texas, "Exploring Electrostatic Fields at the Protein-Protein Interface"
• 11:30 am - Vijay Pande, Stanford, "New approaches to conformational sampling of peptides"

Lunch session

• 12:15 pm - POSIT (Register)
• Brian Kelley, OpenEye

Myths in Modeling

• 2:00 pm - Ajay Jain, USCF, "Myth: You showed your method "works" so it must WORK!"
• 2:30 pm - Colin Groom, CCDC, "Scientific Fantasy + Published Myths + Corporate Hype = Modelling Fact"
• 3:00 pm - Tudor Oprea, U. New Mexico, "Myths and half-truths I've discovered while practicing cheminformatics"
• 3:30 pm - Coffee & Tea
• 4:00 pm - Jeremy Tame, Yokohama U., "Some thoughts on scoring functions"
• 4:30 pm - Anthony Nicholls, OpenEye, "We don't need no statistics, this is molecular modeling!"

Poster session

• 6:00 pm - 9:00 pm

Tuesday, March 6, 2012

Shape & Electrostatics

• 8:00 am - Coffee & pastries
• 9:00 am - Andy Good, Genzyme, "Fragment fat wobbles too: Implications of promiscuous Pim-1 kinase fragment inhibitor hydrophobic interactions for FBDD"
• 9:30 am - Andy Grant, AstraZeneca, TBA
• 10:00 am - Coffee & Tea
• 10:30 am - Mike Word, OpenEye, "Shape and Electrostatics of Water"
• 11:00 am - David Mobley, U. New Orleans, "Free energy calculations using MD: Is that like free lunch?"
• 11:30 am - Paul Hawkins, OpenEye, "FDR: A "New Deal" for Shape?"

Lunch session

• 12:15 pm - SZMAP (Register)
• Matt Geballe, OpenEye

To affinity and beyond: How important is solubility?

• 2:00 pm - Carleton Sage, Arena, "Solubility in the Context of the Clinical Candidate Manifold"
• 2:30 pm - Dan Ortwine, Genentech, "Impact of solubility on drug discovery and development"
• 3:00 pm - Steve Johnson, BMS, "Sense and Solubility"
• 3:30 pm - Discussion chaired by Kent Stewart, Abbott
• 4:30 pm - Coffee & Tea

Levinthal Lecture

• 5:00 pm - Johnny Gasteiger, Molecular Networks and Universität Erlangen-Nürnberg, "Toxicity prediction and risk assessment in Europe - and elsewhere"

Wednesday, March 7, 2012

Shiny New Things

• 8:00 am - Coffee & pastries
• 9:00 am - Collin Stultz, MIT, "Designing drugs for Intrinsically Disordered Proteins: Challenges and Opportunities"
• 9:30 am - Yibing Shan, D. E. Shaw, "How Does a Drug Molecule Find Its Target Binding Site in Src Kinase"
• 10:00 am - Coffee & Tea
• 10:30 am - Mike Schnieders, Stanford, "Pharmaceutical Applications of the Polarizable AMOEBA Force Field"
• 11:00 am - Shun Zhu, U. Iowa, "Accurate prediction of mutational effects on the thermodynamics of inhibitor binding to p38alpha MAP kinase: direct comparison of simulation with experiment"
• 11:30 am - John Chodera, UC Berkeley, "Redesigning drug design"

Lunch session

• 12:15 pm - SZYBKI (Register)
• Christopher Bayly, OpenEye

Cloud Computing

• 2:00 pm - Scott Le Grand, Amazon, "Molecular Dynamics, GPUs, and EC2"
• 2:30 pm - Greg Bakken, Pfizer, "So This is the Cloud ... Now What?"
• 3:00 pm - Jose Duca, Novartis, "Reflecting on ways to use the cloud in drug discovery and the importance of scientist's current addresses"
• 3:30 pm - Coffee & Tea
• 4:00 pm - Bob Tolbert, OpenEye, “Spinning your own cluster in the cloud: Cost, Security and Performance”
• 4:30 pm - Jharrod LaFon, OpenEye, "Experience Building Private Clouds for HPC"

Conference Dinner

• 6:00 pm - Vanessie