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2008-03 | CUP IX | Santa Fe, NM

2008-03 | CUP IX | Santa Fe, NM
Location:  Santa Fe, NM
Dates:  Mar 17-19, 2008

Program for CUP IX

  • Toolkit Session
    1:00-2:00 Sign In

    Sunday Afternoon from 2pm - 5pm

    • 2:00 Welcome, Bob Tolbert, OpenEye
    • 2:10 MCSS in OEChem, Krisztina Boda, OpenEye
    • 2:30 Twisting OEShape, Kim Branson, Stanford University 
    • 3:20 Applications of OEChem at Vertex, Pat Walters, Vertex Pharmaceuticals
    • 3:50 Zap 2, Ben Ellingson, OpenEye
    • 4:10 Grids and Surfaces, Brian Cole, OpenEye
    • 4:30 Scripting in VIDA, Joe Corkery, OpenEye

    5:00 End of Session

    Monday, March 17th, 2008

    8:00am - 9:00 Sign-in


    • 8:40 And Now, A Word from the President, Anthony Nicholls, OpenEye

    Shape 1: Shape & ES

    • 9:00 Killing Two Birds with One Stone:Poisson's Equation for Accurate Polarizations and a Charge Model - Zap to the Global Parameterization, Jean-Francois Truchon, Université de Montreal and Merck Frosst
    • 9:30 Utilization of OMEGA and ROCS to Calculate Molecule Queries and Alignments for Virtual Screening and LIgand-Based Design, Greg Tawa, Wyeth

    10:00 - 10:30 Tea

    12:00 - 12:30 Lunch

    Session 2: Structure–Can We Make It Useful for Drug Discovery?

    • 2:30 A Quantum of Common Sense in Crystallography, Kennie Merz, QTP
    • 3:00 Automated Structure Determination with Phenix, Ralf Grosse-Kunstieve, LBL

    3:30-4:00 Tea

    7:00-9:00 Open Bar and Poster Session

    • Overcoming Challenges in the Communication of Chemical Information, Joe Corkery, Kevin Schmidt, Brian Kelley, OpenEye
    • Virtual and Real Screenings: A Mixed Approach That Guided the Selection of Estrogen Receptors and Gpr30 Binders, Leitao Andrei, University of New Mexico
    • OpenDLS: An Open Source Drug-LIke Score, Oleg Ursu, University of New Mexico
    • A Simple 2D Molecular Shape Similarity Method Enriches Biological Hits in Virtual Screening Experiments, Jerry Ebalunode, BRITE, North Carolina Central University
    • Conformational Preferences Derived from Small Molecule Crystal Structures, Ken Brameld, Roche Palo Alto
    • Application of the Concept of Shape Multipoles for 3D Molecular Similarity Search, Sunghwan Kim, National Center for Biotechnology Information
    • A Optimally Efficient Method for Free Energy Calculations and Applications to Ligand Binding Calculations, Michael Shirts, Columbia University
    • Automation of Protein Structure Alignment and Visualization, Hulfen Chen, Nicholas Skelton, Jeffery Blaney, Genentech, Inc.

    Tuesday, March 18th, 2008

    8:00 am Tea & Pastries

    Session 3: Lead Optimization Techniques. Evaluations

    10:00 - 10:30 Lunch

    • 10:30 Maximizing Lead Optimization Impact (Aligning Docking with Doctrine), Andy Good, BMS
    • 11:00 FRED Is Not That Bad, Mark McGann, OpenEye

    12:00 - 2:30 Lunch

    Session 4: Stat Techniques & Validation – New Window, Old Problems

    • 2:30 Oh, What a Tangled Web We Weave When First We Practice to Believe: Chemical Similarity and Belief Theory-Based Data Fusion,Steve Muchmore, Abbott Laboratories
    • 3:00 Docking Can Be Made To Suck Less Through a Series of Mind-Numbingly Arcane Innovations, John Irwin, UCSF

    3:30 - 4:00 Tea

    • 4:00 Lessons from Inductive Bias in Drug Design: Avoiding More Me-Too Drugs with 3D, Ajay Jain, UCSF
    • 4:30 Drug Discovery - Lord, I Was Born a Gambin' Man, Anthony Nicholls, OpenEye

    5:30 The Levinthal Lecture: Paul Labute, Chemical Computing Group
    A (Semi-Serious) Look at the State of Computational Life Science

    Wednesday, March 19th, 2008

    Session 5: SAMPL-1

    • 8:45 Introduction: SAMPL-1 - Failure is an Option, Anthony Nicholls, OpenEye
    • 9:00 SAMPL 1 at First Glance, Geoff Skillman OpenEye
    • 9:30 Samplin' Down South Matt Geballe, Emory University

    10:00 Tea

    12:00 - 12:30 Lunch

    • 2:30 Solvation Energies: There are More Out There Than We Thought, Peter Guthrie, U. of Western Ontario
    • 3:00 And Miles to Go Before I Sleep, Enrico Purisima, BRI-NRCC

    3:30 Tea

    • 4:00 Predicting Hydration Free Energies and Small Molecule Binding to Model Binding Sistes, Dave Mobley, UCSF
    • 4:30 Da Mihi Castitatem et Continentiam, Sed Moli Modo! Anthony Nicholls, OpenEye