2012-03 | CUP XIII | Sante Fe, NM

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

Opening

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

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

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

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"

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

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