keynote talks

core sessions





OE Conf Talks


core sessions

EuroCUP V (2011)
Maximal Use of Information
Hans Matter, Sanofi-Aventis, Germany - "Development and Application of Tailored Scoring Functions for Protein-ligand Interactions"
Brian Kelley, OpenEye - "The Curate's receptor - pose prediction using the good bits" Download
Terry Stouch, Science For Solutions, USA - "The Intricacies of Pharmaceutical Data: What Is Required to Properly Understand it" Download
Krisztina Boda, OpenEye - "The art of chemistry: visualizing chemical information" Download
•Nick Barton, GlaxoSmithKline, UK - "Should we leave chemists to their own devices?"
•Jurgen Bajorath, University of Bonn, Germany - "Methods for SAR Visualization"
Speed and molecular calculation
•Brian Cole, OpenEye - "Higher dimensional beliefs"
•David Leahy, Molplex, UK - "Most Drug Discovery Scientists Could Be Replaced by Software Systems"
Precision in molecular calculation
•Sally Price, University College London, UK - "Progress and challenges in the computational prediction of organic crystal structures"
Andrew Grant, AstraZeneca, UK - "What can we learn if we actually compare theory to experiment? Lessons from small molecule dipole moments" Download
Osamu Ichihara, Evotec, UK - "Characterizing Binding Site Waters Using SZMAP, MD and FMO QM Methods" Download
Jens Nielsen, Novozymes, Denmark - "Predicting protein pKa values: what we can and cannot do" Download

CUP XII (2011)

"Experimental data that theorists could and should use"
Mike Doyle, Bristol Myers Squibb, "Calorimetric Measurement Ligand-Binding Thermodynamics and Coupled Protonation Reactions" Download

“Theorists who calculate things experimentalists might want to measure”
Christopher Bayly, OpenEye, "Rapid estimation of Molecular Entropy - a useful quantity?" Download
Kennie Merz, Quantum Theory Project, U. Florida., "A little Experimental Information Goes a Long Way to Making Things Right" Download

“Predictive methods beyond discovery”
Matthew Segall, Optibrium, "Guiding the design of high quality compounds in drug discovery" Download
Tony Slater, pKaData Ltd, "Uses and abuses of experimental pKa data" Download

“Myths of Modeling”
Helen Berman, Rutgers U., RCSB, "Effective uses of the Protein Data Bank: the do's and the don'ts" Download

Shape and electrostatics in modeling”
Ben Ellingson, OpenEye, “Comparison of pattern-based and algorithm-based approaches to tautomer informatics” Download

Mini-session on "Discrete Water Modeling with SZMAP"
•Anthony Nicholls, OpenEye, "An introduction to semi-continuum modeling"
Demetri Moustakas, AstraZeneca, "Flushing the molecular pipes with SZMAP: a study of the aquaporin selectivity filter" Download

Euro CUP IV (2010)

Shape and Electrostatics Session
•Frederico Nardi Sanofi-Aventis, France - Topological Reshuffling: a Geometrically Rationalized "Me Too" Approach.
•Peter Taylor AstraZeneca (retired), UK - Triage for Tautomers: from Casualties to Computation.
Paul Hawkins OpenEye, USA - EON: I Cannot Tell You What It Is, You Have to See It For Yourself. Download

Are Proteins Useful for Drug Discovery?
•Mike Word OpenEye, USA - When Is PB Wrong and What Can We Do About It?
Oliver Korb CCDC, UK - Ensemble Docking Revisited Download

 Ligand-based Modeling Rules
•Hugo Kubinyi BASF and University of Heidelberg (retired), Germany - Scaffold Hopping - A Successful Design Strategy.
Jonas Boström AstraZeneca, Sweden - Exploiting the Feature "People Who Bought...Also Bought..." in Reagent Selection. Download
Jürgen Bajorath University of Bonn, Germany - Extracting SAR Rules from Compound Data. Download

CUP XI (2010)

Evaluations of what the current state-of-the-art can and can't calculate

•Anthony Nicholls, OpenEye - Perspective: Electrostatics: Why I keep bothering.
•Matt Geballe, OpenEye - SAMPL2, the beat goes on...
Mike Word, OpenEye - What’s Szmappening? Download

Fragment-based Drug Discovery: Primary tool or tactic of last resort?
What and when is the appropriate use of FBDD?
•Anthony Nicholls, OpenEye - Perspective: Information content and fragments
Philip Hajduk, Abbott - Fragmented Thinking...Download

It doesn't matter how good your work is if the chemists ignore it.
•Stephen Johnson, Bristol-Meyers Squibb - We don’t make widgets: a quest for relevant performance metrics in CADD
Dan Ortwine, Genentech - Shaping Chemists' Expectations Toward Modeling (and Modelers) - and Vice Versa Download
Youssef Bennani, Vertex - Meddling with Modeling Download

MMPB: Panacea, useful or useless?
Some rely on it, some find it useful and some can't get anything out of it at all. Some leading lights will be asked to give their opinion.
•Anthony Nicholls, OpenEye - Perspective: A little Physics is a dangerous thing
Richard Dixon, Vertex - What is this usefulness you speak of? Download

Statistical Reasoning in Molecular Modeling and Ligand Design
How best to use the information we have, whether from ligands, proteins or literature
•Anthony Nicholls, OpenEye - Perspective: Ligands and information content

New technology and old dogs

Workflows, GPU's and clouds, oh my!
Anthony Nicholls, OpenEye- Perspective: Old dogs don't need new tricks, we need old ones Download
Bob Tolbert, OpenEye - Polyglot Programming with the OpenEye Toolkits Download
Brian Cole, OpenEye-GPUs: What is all the fuss about? Download
Imran Haque, Stanford-LINGOs & GPUs Download

EuroCUP III (2009)

Shape & Electrostatics
•ROCS and the ROCS Query Editor, Bob Tolbert, OpenEye
•Shape Descriptors: Sometimes Better than Nothing, Brian Kelley, OpenEye
Shaping the Future of in silico Drug Design: Accurate Small-molecule Conformations from Experiment, Andrew Almond, ConformetrixLtd Download

Fragment Design: Good Idea or the Latest Blind Alley?
•Challenges in Fragment-based Discovery, Roderick Hubbard, Vernalis
Pharmacophore Development and NMR Validation of Small Fragments as Novel Heparanase Inhibitors, Rafael Gozalbes, CIPF Download
Fragment-based Design: a Promising Strategy, Hugo Kubinyi, BASF Download

QSAR: Is it Worth it?
•Descriptor-based Modeling of Ligand Binding-An Illusion?
Dragos Horvath, University of Strasbourg Download
AFMoCcon: Incorporating Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions, Holger Gohlke, Univ. of Düsseldorf Download

Databases and Data Sources for Molecular Modeling
•Marginally Less Bad Than the Rest, Greg Warren, OpenEye
Crystal Contacts and Ligand Binding: Implications for Scoring Functions, Jens Erik Nielsen, University College Dublin Download
The Conversion of IUPAC's Compilations of pKas of Organic Acids and Bases into Substructure-searchable data, Tony Slater, pKaData Ltd Download

CUP X (2009)

•Shape, Pose Prediction and the American Way, Scott Brown, Abbott
Shape diversity in fragment library design, Ken Brameld, Roche Download
View of an outsider from the inside: Ligand treatment by the PDB, Terry Stouch, RCSB Download
Pre-computed 3D similarity of small molecules: PubChem 3D!, Evan Bolton, NCBI Download
Why is Quantum Mechanics not more useful?, Tom Darden, OpenEye Download
•The Levinthal Classic, Michael Sherman, Stanford
•Docking - the Next 10 Years, Tack Kuntz, UCSF
Lies, Damned Lies, and Molecular Modeling: It's Almost Always Worse Thann You Think, Steve Muchmore, Abbott
Much Ado About Quantum Mechanics, Kennie Merz, QTP, University of Florida Download

•Considerations of small molecule strain energy, Johannes Hermann, Roche
Entropy in simulation & calorimetry, Demetri Moustakis, AstraZeneca Download
What did we learn about solvation energies from SAMPL-1?, Peter Guthrie, U. Western Ontario Download
Montreal or Bust: SAMPL2, Geoff Skillman, OpenEye; Tom Peat, Janet Newman CSIRO, Melbourne Download Talk1 Talk2
Electronic polarization from the internal continuum: an EPIC journey through the dielectric jungle, Jean-Francois Truchon, Merck Frosst Download
Conformational dependent partial charges and why a dielectric might be your friend, Anthony Nicholls, OpenEye Download
What, oh what (if anything) are we going to do about force fields, Chris Bayly, Merck Frosst; Anthony Nicholls, OpenEye Download

EuroCUP II (2008)

Shape & Electrostatics
•Conformers: the Sine Qua Non of Shape, Paul Hawkins, OpenEye
•Taming the Hydroxyl Rotor, Roger Sayle, OpenEye

Lead Optimization & Structure-based Design
•On the Impact of Virtual Screening in Genuine Lead Generation Campaigns, Stefan Schmitt, AstraZeneca
The Effects of Structural Changes on Molecular Properties: Matched Molecular Pair Analysis as a Tool for Lead Optimisation, Andrew Leach, AstraZeneca Download
Dirt Squad! - Confessions of an AgroScientist, John Delaney, Syngenta Download

Prospective Science
•SAMPL Reprise: Nostradamus, Bohr, Weathermen & Us, Geoff Skillman, OpenEye
A decade of blind tests of crystal structure prediction: organisation, outcomes and future, Graeme Day, University of Cambridge Download
Castalian Allocution: Living in Castalia - The Pitfalls in 'Rational' Design, Hugo Kubinyi, BASF and University of Heidelberg (retired) Download

Physical Property Prediction
•A Survey of Halogens: Dummkopf, Where Have You Put the Lone Pairs?, Peter Kenny, AstraZeneca
Unveiling the Janus Face of Organic Fluorine, Holger Gohlke, J.W. Geothe-University Download
Halogens, Smalogens: the Electrostatics of Awkward Compounds, Anthony Nicholls, OpenEye Download
Prediction of Aqueous Solubility in the Early Drug Discovery Phase, Bernd Beck, Boehringer-Ingelheim Download

CUP IX (2008)

Shape & Electrostatics
•Mathematics, Shape Space and Other Marriages Made in Heaven, Paul Hawkins, OpenEye
PubChem3D: Relative Diversity of Shape (and Colour), Evan Bolton, NLM Download
Field of Extremes: If You Re-refine it, They Will Come, Greg Warren, OpenEye Manuel Perola, Vertex Download

Lead Optimization Techniques. Evaluations
•Drug Guru: A Computational Tool that Uses Structural Transformations, Kent Stewart, Abbott Laboratories
SAMPL 1 at First Glance, Geoff Skillman OpenEye Download
2D Control: Emulating the Algorithms Inside Chemists' Heads, Roger Sayle, OpenEye Download

EuroCUP I (2007)

Chemical information and modeling
•Virtual Exploration of Chemical Space by Database Generation, Jean-Louis Reymond, University of Berne

Structural information
Structure and Property Predictions for Molecular Organic Molecules:
•Progress and Blind Tests , Graemer Day, University of Cambridge
Computed Crystal Energy Landscapes for the Prediction and Understanding of Polymorphism, Sally Price, University College London Download
•Validating Crystallographic Ligands, Brian Kelley, OpenEye

•"Physically Correct Charges. Think You Use Them? Think Again., Anthony Nicholls, OpenEye

CUPVII (2006)

•Re-defining bio-isosterism using Rocs and Eon, Mike Tennant, Pharmix and Andy Jennings, Takeda
Bioisoelektrofigosteres: Beyond what chemists already know? Geoff Skillman, OpenEye Download
Electrostatic similarity  Anthony Nicholls, OpenEye Download
Training: Docking with Fred tutorial Paul Hawkins, OpenEye Download Talk1 Download Talk2

Ligand Design
•Similarity of Molecular Surfaces: Tales of Multiple Scales Ajay Jain, UCSF
Integrating Virtual Screening Technologies (VST) with High-Throughput Screening (HTS): Some Practical Examples, Tudor Oprea, UNM Download
A comparison of structure-based and shape-based tools in virtual screening  Paul Hawkins, OpenEye Download

Simulations and Force Fields
•Your Tax Dollars at Work --, really good free software for physics-based simulation of biological structures Michael Sherman, Stanford
Training: OEChem examples Jeremy Yang, OpenEye Download

Structural Biology
•Protein electrostatics Anthony Nicholls
An alternative approach for the evaluation of docking performance: RMSD vs. RSR, Stefan Schmitt, AstraZeneca Download

CUP VI (2005)

Similar Ligands Bind in a Similar Fashion Jönas Bostrom, AstraZeneca Download

Searching Libraries and Searching Patents HTML John Barnard, Barnard Chemical Information, Ltd.
•A Protein Crystallographer's Perspective: Why Our Structures Aren't Perfect and What We Can Do about It  Tom Transue, NIEHS, NIH

•A modest proposal on Virtual Screening: We hold these truths to be self-evident Glen Kellogg, Virginia Commonwealth University
•e-preview: Searching US Patent Data for Chemical Structures , Jim Cooper, IBM
Pharmacophore Searching with OEChem Greg Bakken, Pfizer Download
A Genetic Algorithm for Pharmacophore Elucidation Gareth Jones, Arena Pharmaceuticals Download

CUP IV (2003)

•Andrews Binding Energy: Can it be revisited? Tudor Oprea, U. New Mexico

•Prediction of Hydrogen-bond strengths Peter Kenny, AstraZeneca
GBSA and other bad theories of electrostatics, Anthony Nicholls Download
•Perfect, Efficient and Most Excellent Charges Roger Sayle




Request Proposal


Contact Us







  © 2003 Seascape Learning, LLC. All Trademarks are the property of respective owners