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2014-05 | EuroCUP VII | Méry-sur-Olise, FR

2014-05 | EuroCUP VII | Méry-sur-Olise, FR

Méry-sur-Olise, France • May 14-16, 2014

  • 8:55am Session 1 - Applications and Progress in OpenEye Toolkits and Webservices

  • 9:00am OEToolkits++
presented by Brian Cole
  • 9:30am Encoding and Searching Markush Structures in Chemical Patents

    presented by David Cosgrove

  • 10:00am Matched Pairs are Dead - Long Live Matched Series

    presented by Noel O'Boyle

  • 11:00am How Toolkits Put YOU in the Driver's Seat

    presented by Jose Batista

  • 11:30am ROCS at 88 miles per hour

    presented by Steven Muchmore and Brian Cole

  • 12:00pm Using Spotfire as a Chemical Design Tool

    presented by Danny Dannaher and Matthew Stahl

  • 12:30pm Lunch

  • 2:45pm Welcome Remarks

    presented by Geoff Skillman

  • 3:00pm Session 2 - Small Molecule Crystal Prediction

  • 3:00pm Current Computational Approaches to Support Pharmaceutical Solid Form Selection

    presented by Yuriy Abramov

  • 3:30pm Crystal Structure Predictions at AstraZeneca - Current Status and Challenges

    presented by Sten Nilsson Lill

  • 4:00pm Recent Developments for Crystal Predictions at OpenEye

    presented by Laszlo Fusti-Molnar

  • 4:30pmAfternoon break

  • 5:00pmSession 3 - Active Site

  • 5:00pmThe Cavbase System: A Tool for Extraction and Comparison of Putative Protein Binding Sites

    presented by Timo Krotzky

  • 5:30pmPocket Similarity-Based Off-Target Prediction: a Benchmark Study

    presented byAlex Aronov

  • 6:00pmProtein Active Site Comparison with SiteHopper: Phylogeny to Polypharmacology

    presented by Greg Warren

  • 7:00pm Welcome Drinks, Poster Session and Buffet Dinner

  • 7:00pmLibrary Enrichment at Inventiva : Criteria That Matter, Timely Manner

    presented byJerome Amaudrut

  • 7:00pm Accurate Approximation of Electrostatic Interaction from Theoretical Aspherical Pseudoatom Database

    presented by Prashant Kumar

  • 7:00pm Neighborhood-Based Predictions of Novel Active Compounds from SAR Matrices

    presented by Disha Gupta-Ostermann

  • 7:00pmChemistry Is Beautiful

    presented byKrisztina Boda

  • 7:00pmQuantum Refinements of Crystal Structures

    presented by Laszlo Fusti-Molnar

  • 7:00pmMaking SZYBKI cool: Hessian Optimization and Multipoles

    presented by Laszlo Fusti-Molnar

  • 7:00pm Sampling Crystal Structures with Force Field Energy

    presented by Laszlo Fusti-Molnar

  • 7:00pm Site Hopper: A Unique Tool for Binding Site Comparison

    presented by Jose Batista

  • 7:00pm SZMAP TK: Working with Water

    presented by Christopher Bayly

  • 7:00pm Searching with Statistics: Statistical Significance & Practical Importance in Docking

    presented by Gunther Stahl

DAY 2 - Thursday15th May 2014

  • 8:55am Session 4 - OpenEye Innovations

  • 9:00am pKa Prospector and BROOD

    presented by Geoff Skillman

  • 9:30amNot Just Pretty Pictures - Why Visualization Matters

    presented by Krisztina Boda

  • 10:00am Morning break

  • 10:30am Entropy, Ligand Strain, and Ligand Flexibility

    presented byChristopher Bayly

  • 11:00am SZMAP

    presented by Gunther Stahl

  • 11:30am OEDocking

    presented by Greg Warren

  • 12:00pm Lunch

  • 1:55pm Session 5 - Structural Biology in Drug Discovery

  • 2:00pm Atomic Resolution for Drug Discovery

    presented by Armin Ruf

  • 2:30pm The Combined Use of Virtual Screening and Differential Scanning Fluorimetry for Rapid Fragment Detection

    presented byKwame Amaning

  • 3:00pm AFITT Refinement and Its Effect on Ligand Strain

    presented byBrian Kelley

  • 3:30pm Afternoon Break

  • 4:00pm A case study: Crystallography supporting design of protein-protein interaction inhibitors.

    presented by Paul McEwan

  • 4:30pm Assessing Ligand Strain Energy in BUSTER Protein-complex Structure Refinement

    presented by Oliver Smart

  • 5:15pm Linking Crystallographic Model and Data Quality: Theory and Applications

    presented by Kay Diederichs

  • 6:30pm Coach to conference dinner

  • 7:00pm Visit of the Royaumont Abbey and Conference Dinner

Friday- 16th May 2014

  • 8:55am Session 6 - Practical Applications to Drug Discovery

  • 9:00am How to Evaluate Docking and Scoring in Lead Optimization

    presented by Istvan Enyedy

  • 9:30am Shaping Suvorexant: Application of Experimental and Theoretical Methods for Driving Synthetic Design

    presented by Georgia McGaughey

  • 10:00am Morning Break

  • 10:30am Lessons learnt from the development of a knowledge-based scoring function and its application outside protein-ligand docking

    presented by Adrian Schreyer

  • 11:00am Induction of chemical library design: mimicking protein-protein interactions

    presented by Neil Hales

  • 11:30am From hot spots and transient pockets straight to inhibitors of protein-protein interactions

    presented byHolger Gohlke

  • 12:00pm Lunch and close