2012-03 | CUP XIII | Sante Fe, NM

Posted by OpenEye Scientific on Mar 4, 2012 12:00:00 AM

Sunday, March 4, 2012

Toolkit Session

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
    • 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

Lunch session

  • 12:15 pm - SZMAP 
    • Matt Geballe, OpenEye

To affinity and beyond: How important is solubility?

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
    • Christopher Bayly, OpenEye

Cloud Computing

Conference Dinner

Topic: Event, CUP, CUP Event