Sunday, March 8, 2015
- 4:00 - 6:00 pm - Sign-in Opens - Montana Ballroom
Monday, March 9, 2015
OpenEye 2015 - Part 1
- 8:45 am - Anthony Nicholls CEO - Introduction
- 9:00 am - Orion: The OpenEye Cloud Platform
- Bob Tolbert CTO - Modeling in Orion
- Kevin Schmidt - 3D web visualization
- Matt Geballe - OEToolkits and 3D in IPython Notebooks
- Jharrod LaFon - Orion infrastructure
- Bob Tolbert CTO - Walk through
- Coffee & Tea
- 10:50 am - Ligands
- Geoff Skillman EVP - BROOD & OMEGA
- Brian Cole - FastROCS and shape mining
- Stan Wlodek - Macrocycle structural prediction
- Paul Hawkins - Partial shape matching
Lunch Break
- 12:00 - 2:00 pm
OpenEye 2015 - Part 2
- 2:00 pm - Proteins & Physics
- Denny Elking - Crystal lattice energy prediction
- Stan Wlodek - Protein-ligand interaction energies
- Mike Word - Proteins at OpenEye
- Greg Warren - Covalent Docking
- Christopher Bayly - FreeForm
- Coffee & Tea
- 3:50 pm - Toolkits - The OpenEye Development Platform
- Brian Cole - Infrastructure: what you need to know
- Justin Scheiber - Documentation: finding what you need
- Krisztina Boda - Grapheme: depictions in the protein context
- Jack Delany - LexiChem: upgrading toolkit informatics
- Burt LeLand - OEMedChem: matched pairs and more
- James Haigh - Custom coding at OpenEye
Evening
- 5:30 - 8:00 pm - Cocktail Reception - Baca Suite
Tuesday, March 10, 2015
Morning Session
- 9:00 am - Practical uses of crystal lattice energy estimation
- Tom Darden OpenEye - Solubility predictions: Just give me something, something I can use
- Anders Broo AstraZeneca - Supporting selection of solid form by modeling and simulation
- Coffee & Tea
- Yuriy Abramov Pfizer - Role of solid state contributions in computational design
- Discussion Session
Lunch Break
- 12:15 - 2:00 pm
Afternoon Session
- 2:00 pm - What use is MD?
- Jean-Francois Truchon Vertex Pharmaceuticals - The Power of Contextual MD in Structure-Based Drug Design
- David Mobley University of California, Irvine - Making binding free energy calculations practical for drug discovery
- Coffee & Tea
- Tom Kurtzman The City University of New York - Exploiting Active-site Solvation Structure and Thermodynamics for Drug Discovery and Design
- Kim Sharp Perelman School of Medicine at the University of Pennsylvania - Binding Entropy - Now I'm a Believer
Levinthal Lecture
- 5:30 pm - Dr. Ivet Bahar Department of Computational & Systems Biology at the University of Pittsburgh - Insights into Neurobiological Events using Computational Modeling and Quantitative Pharmacology Methods
Poster Session
OpenEye- Krisztina Boda - Iridium Report
- Craig Bruce - Cloud Security
- Denny Elking - Sampling Crystal Structures with Force Field
- James Haigh - Toolkits: what do you want to do?
- Paul Hawkins - Can less REALLY be more?
- Burt Leland - OEMedChem: Matched Molecular Pair Analysis
- Mark McGann - Predicting Hydrogen Bond Strengths
- Greg Warren - Are those ligand conformations as good as you think?
- Greg Warren - Sitehopper
- Jun Zhang - Adding Solvation to Omega Conformer Energy
Wednesday, March 11, 2015
Morning Session
- 9:00 am - Best practices in the construction of predictive models
- Anthony Nicholls CEO, OpenEye - The quality of models is not strained; It droppeth as the gentle rain from heaven
- Matt Geballe OpenEye - Predictive modeling at OpenEye
- Coffee & Tea
- Terry Stouch Science for Solutions, LLC - Not all models wear Prada
- Ed Griffen MedChemica - Whoever wishes to foresee the future must consult the past - early results from mining a (very) large medicinal chemistry knowledge base
Lunch Break
- 12:15 - 2:00 pm
Afternoon Session
- 2:00 pm - Predictive Models
- Jed Zaretski - Predicting the metabolism and reactivity of drug-like molecules at the atom-level using XenoSite
- Ignacio Aliagas Genentech - The importance of being earnest: Assessing risk in model predictions
- Brian Goldman Vertex Pharmaceuticals - Application of Gaussian process to iterative library design
- Coffee & Tea
- Istvan Enyedy Biogen - ROCS vs. Kriging for predicting hERG inhibition
- Andy Maynard GlaxoSmithKline - Lead optimization is a messy business: establishing process-centric views of LO
Evening
- 6:00 pm - Dinner Vanessie Santa Fe