Méry-sur-Olise, France • May 14-16, 2014
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8:55am Session 1 - Applications and Progress in OpenEye Toolkits and Webservices
- 9:00am OEToolkits++
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9:30am Encoding and Searching Markush Structures in Chemical Patents
presented by David Cosgrove
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10:00am Matched Pairs are Dead - Long Live Matched Series
presented by Noel O'Boyle
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11:00am How Toolkits Put YOU in the Driver's Seat
presented by Jose Batista
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11:30am ROCS at 88 miles per hour
presented by Steven Muchmore and Brian Cole
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12:00pm Using Spotfire as a Chemical Design Tool
presented by Danny Dannaher and Matthew Stahl
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12:30pm Lunch
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2:45pm Welcome Remarks
presented by Geoff Skillman
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3:00pm Session 2 - Small Molecule Crystal Prediction
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3:00pm Current Computational Approaches to Support Pharmaceutical Solid Form Selection
presented by Yuriy Abramov
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3:30pm Crystal Structure Predictions at AstraZeneca - Current Status and Challenges
presented by Sten Nilsson Lill
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4:00pm Recent Developments for Crystal Predictions at OpenEye
presented by Laszlo Fusti-Molnar
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4:30pmAfternoon break
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5:00pmSession 3 - Active Site
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5:00pmThe Cavbase System: A Tool for Extraction and Comparison of Putative Protein Binding Sites
presented by Timo Krotzky
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5:30pmPocket Similarity-Based Off-Target Prediction: a Benchmark Study
presented byAlex Aronov
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6:00pmProtein Active Site Comparison with SiteHopper: Phylogeny to Polypharmacology
presented by Greg Warren
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7:00pm Welcome Drinks, Poster Session and Buffet Dinner
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7:00pmLibrary Enrichment at Inventiva : Criteria That Matter, Timely Manner
presented byJerome Amaudrut
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7:00pm Accurate Approximation of Electrostatic Interaction from Theoretical Aspherical Pseudoatom Database
presented by Prashant Kumar
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7:00pm Neighborhood-Based Predictions of Novel Active Compounds from SAR Matrices
presented by Disha Gupta-Ostermann
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7:00pmChemistry Is Beautiful
presented byKrisztina Boda
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7:00pmQuantum Refinements of Crystal Structures
presented by Laszlo Fusti-Molnar
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7:00pmMaking SZYBKI cool: Hessian Optimization and Multipoles
presented by Laszlo Fusti-Molnar
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7:00pm Sampling Crystal Structures with Force Field Energy
presented by Laszlo Fusti-Molnar
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7:00pm Site Hopper: A Unique Tool for Binding Site Comparison
presented by Jose Batista
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7:00pm SZMAP TK: Working with Water
presented by Christopher Bayly
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7:00pm Searching with Statistics: Statistical Significance & Practical Importance in Docking
presented by Gunther Stahl
DAY 2 - Thursday15th May 2014
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8:55am Session 4 - OpenEye Innovations
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9:00am pKa Prospector and BROOD
presented by Geoff Skillman
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9:30amNot Just Pretty Pictures - Why Visualization Matters
presented by Krisztina Boda
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10:00am Morning break
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10:30am Entropy, Ligand Strain, and Ligand Flexibility
presented byChristopher Bayly
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11:00am SZMAP
presented by Gunther Stahl
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11:30am OEDocking
presented by Greg Warren
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12:00pm Lunch
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1:55pm Session 5 - Structural Biology in Drug Discovery
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2:00pm Atomic Resolution for Drug Discovery
presented by Armin Ruf
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2:30pm The Combined Use of Virtual Screening and Differential Scanning Fluorimetry for Rapid Fragment Detection
presented byKwame Amaning
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3:00pm AFITT Refinement and Its Effect on Ligand Strain
presented byBrian Kelley
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3:30pm Afternoon Break
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4:00pm A case study: Crystallography supporting design of protein-protein interaction inhibitors.
presented by Paul McEwan
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4:30pm Assessing Ligand Strain Energy in BUSTER Protein-complex Structure Refinement
presented by Oliver Smart
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5:15pm Linking Crystallographic Model and Data Quality: Theory and Applications
presented by Kay Diederichs
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6:30pm Coach to conference dinner
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7:00pm Visit of the Royaumont Abbey and Conference Dinner
Friday- 16th May 2014
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8:55am Session 6 - Practical Applications to Drug Discovery
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9:00am How to Evaluate Docking and Scoring in Lead Optimization
presented by Istvan Enyedy
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9:30am Shaping Suvorexant: Application of Experimental and Theoretical Methods for Driving Synthetic Design
presented by Georgia McGaughey
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10:00am Morning Break
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10:30am Lessons learnt from the development of a knowledge-based scoring function and its application outside protein-ligand docking
presented by Adrian Schreyer
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11:00am Induction of chemical library design: mimicking protein-protein interactions
presented by Neil Hales
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11:30am From hot spots and transient pockets straight to inhibitors of protein-protein interactions
presented byHolger Gohlke
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12:00pm Lunch and close