2011-03 | CUP XII | Santa Fe, NM

Posted by OpenEye Scientific on Mar 6, 2011, 12:00:00 AM

CUP XII 

Sunday, March 6, 2011

Afternoon session

Evening

  • 6:30 - 9:00 pm - Cocktail Reception

Monday, March 7, 2011

Morning session

  • "Opening"
    • 8:00 am - Sign in opens
    • 8:15 am - Coffee & Pastries
    • 8:45 am - Anthony Nicholls, OpenEye, "OpenEye Remarks"
  • “Experimental data that theorists could and should use
    • 9:00 am - Stephen Martin, U. Texas at Austin, "Correlating Structure and Energetics in Protein-Ligand Interactions: Paradigms and Paradoxes"
    • 9:30 am - Lyle Isaacs, U. Maryland, “Cucurbit[n]uril Molecular Containers”
    • 10:00 am - Coffee & Tea
    • 10:30 am - Mike Doyle, Bristol Myers Squibb, "Calorimetric Measurement Ligand-Binding Thermodynamics and Coupled Protonation Reactions"
    • 11:00 am - Nick Levinson, Stanford, "Mapping binding site electrostatics in protein kinases using vibrational Stark effect spectroscopy"
    • 11:30 am - Marilyn Gunner, City College, New York. "Tribulations of an experimentalist who tries to model her own data"

Lunch session

  • 12:15 pm - "Increasing reliability in virtual screening using Hybrid Docking"
    • Paul Hawkins, OpenEye

Afternoon session

  • “Theorists who calculate things experimentalists might want to measure”
    • 2:00 pm - Jens Erik Nielsen, U. Dublin, Ireland, "Developing theoretical models for protein electrostatics consistent with multiple types of experimental data".
    • 2:30 pm - Christopher Bayly, OpenEye, "Rapid estimation of Molecular Entropy - a useful quantity?"
    • 3:00 pm - Coffee & Tea
    • 3:30 pm - Kennie Merz, Quantum Theory Project, U. Florida., "A little Experimental Information Goes a Long Way to Making Things Right"
    • 4:00 pm - Mike Gilson, UCSD, "Computational modeling of host-guest and protein-ligand binding"
    • 4:30 pm - Vijay Pande, Stanford, “If we can put a man on the moon, why can't we put metal in a microwave? Some thoughts on the fundamental limitations of predicting experiments.”

Evening session

  • 7:00 - 9:00 pm - Poster session

Tuesday, March 8, 2011

Morning session

  • “Predictive methods beyond discovery” - Derek Debe Abbott Laboratories
    • 8:00 am - Coffee & Pastries
    • 8:50 am - Derek Debe, Abbott Labs, "Session Introduction"
    • 9:00 am - Derek Debe, Abbott Labs, "Predictive methods beyond discovery"
    • 9:30 am - Steve Muchmore, Abbott Labs, "Amorphous Blobs of Hope and Other Flights of Fancy"
    • 10:00 am - Coffee & Tea
    • 10:30 am - Matthew Segall, Optibrium, "Guiding the design of high quality compounds in drug discovery"
    • 11:00 am - Brian Goldman, Vertex Pharmaceuticals, "Manifold Destiny: Can we use known unknowns to aid in the learning process?"
    • 11:30 am - Tony Slater, pKaData Ltd, "Uses and abuses of experimental pKa data"

Lunch session

  • 12:15 pm - "SZMAP: Mapping Solvent Thermodynamics in Binding Sites"
    • Matt Geballe, OpenEye

Afternoon session

  • “Myths of Modeling”
    • 2:00 pm - Chris Williams, Chemical Computing Group, "Recent Experiences with Chaos in Docking"
    • 2:30 pm - Helen Berman, Rutgers U., RCSB, "Effective uses of the Protein Data Bank: the do's and the don'ts"
    • 3:00 pm - Coffee & Tea
    • 3:30 pm - Barry Pickup, U. Sheffield, "Myths and realities of DFT"
    • 4:00 pm - Stephen Johnson, Bristol Myers Squibb, "The myths of prospective QSAR"
    • 4:30 pm - Ajay Jain, UCSF, "Two BIG Myths!"
    • 5:00 pm - Break

Evening session

 

Wednesday, March 9, 2011

Morning session

    • “Shape and electrostatics in modeling”

Lunch session

  • 12:15 pm - "Optimizing Fragment Replacement with vBROOD: Techniques for Query Building, Property Filtering, and Hitlist Analysis"
    • Tamsin Mansley, OpenEye

Afternoon session

  • “Future Computing”
    • 2:00 pm - Alan Aspuru-Guzik, Harvard, "Quantum computation for quantum chemistry, dynamics and lattice model folding"
    • 2:30 pm - Brian Cole, OpenEye, "ROCking the GPU"
    • 3:00 pm - Coffee & Tea
    • 3:30 pm - Scott LeGrand, NVIDIA, "Clash of The Titans: CUDA versus Kraken at Molecular Dynamics"
    • 4:00 pm - Pat Walters, Vertex, “How GPU-Based Cheminformatics Saved My Sanity"
    • 4:30 pm - Frank Brown, CSO, Accelrys, “Different decade, same story: A long-term view of molecular modeling and chemoinformatics”

Evening

  • Conference dinner

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