• Current Presentations

• Presentations in 2007
• Presentations in 2006
• Presentations in 2005
• Presentations in 2004
• Presentations in 2003
• Presentations in 2002 and prior

Presentations in 2007

Presentation	Venue	Year
Methods for Automated Structure Determination for Ligands Within a Protein-Ligand Complex [PDF 2.53 MB], G. Warren and M. Stahl	Advances in Protein Crystallography Conference and Exhibition	2007
Several	OpenEye CUP VIII	2007
Adventures in Shape Space [PDF 8.9 MB], Paul Hawkins	ACS 233rd National (spring) Meeting, Chicago	2007
Weighted Lingos for Fast Similarity Searching [PDF 12.3 MB], Roger Sayle	ACS 233rd National (spring) Meeting, Chicago	2007
Combining Ligand and Structure Based Virtual Screening [PDF 7.4 MB], Mark McGann	ACS 233rd National (spring) Meeting, Chicago	2007
Comparing computational approaches over multiple datasets [Abstract], A. Nicholls	4th Joint Sheffield Conference on Chemoinformatics	2007
Several	EuroCUP 2007	2007
Structure-based Molecular Design [PDF 15.7 MB], Gregory Warren	ISMB/ECCB 2007	2007
What do we know, and when do we know it? Evaluation of Computational Methods: Insights, Philosophies and Recommendations [PDF 4.2 MB], Anthony Nicholls	ACS 234th National (fall) Meeting, Boston	2007
Protein crystal structures: Are they really as precise or accurate as we think? [PDF 19.8 MB], Gregory Warren	ACS 234th National (fall) Meeting, Boston	2007
How (not) to do an evaluation [PDF 4.2 MB], Paul Hawkins	ACS 234th National (fall) Meeting, Boston	2007
A comparison of structure-based and shape-based tools in virtual screening [PDF 9.5 MB], Paul Hawkins	MedChemUSA 2007	2007

Presentations in 2006

Presentation	Venue	Year
Several	OpenEye CUP VII	2006
A comparison of structure-based and shape-based tools in virtual screening [PPT], Paul Hawkins	231st ACS National Meeting	2006
Shape-based Virtual Screening using multi-molecule queries [PPT], Paul Hawkins	232nd ACS National Meeting	2006

Presentations in 2005

Presentation	Venue	Year
Several	OpenEye CUP VI	2005
Efficient Charges: Optimal ligand charges for binding that might actually work [PNG], A. Nicholls, S. Phatak, G. Kellogg	229th National ACS Meeting	2005
Shape and Electrostatics Similarity on a Large Scale [PNG], R. Tolbert, A. G. Skillman, M. Tennant, A. Nicholls	229th National ACS Meeting	2005
Omega2: Conformer Generation Redux: Validation and Force Field Studies [PNG], M. Stahl, A. G. Skillman	229th National ACS Meeting	2005
Canonicalized Systematic Nomenclature in Chemoinformatics [PNG], Jeremy Yang	229th National ACS Meeting	2005
AFITT- Working with Good Chemistry [PPT], T. Peat, J. Christopher, K. Schmidt	ACA 2005	2005
RMSD: routine measure stirs doubts [PNG], Jeremy Yang	230th National ACS Meeting	2005
VIDA Evolved, lean, mean, viewing machine [PNG], Kevin Schmidt, Brian Kelley, Joe Corkery, Jon Christopher and Bob Tolbert	230th National ACS Meeting	2005
Ligand refinement with a combined force field and shape potential [PNG], Anthony Nicholls , Geoff Skillman and Stan Wlodek	230th National ACS Meeting	2005
Consensus structure and the M.A.S.C. method [HTML] [PPT], Mark McGann	230th National ACS Meeting	2005
Complete coverage of the shape space of drug-like molecules [HTML] [PPT], Anthony Nicholls, James Haigh, J. Andrew Grant	230th National ACS Meeting	2005
Computational analysis and prediction of bioisosteres [PNG], Joseph Ban, Robert Tolbert, Anthony Nicholls, and Geoffrey Skillman	230th National ACS Meeting	2005
Learning chemistry from available compounds [PNG], Geoffrey Skillman and Roger Sayle	230th National ACS Meeting	2005
Structure-based Lead Optimization of Isosteric Analogs 230th National ACS Meeting, Washington DC, August 2005 [PPT] [HTML], Roger Sayle, Bob Tolbert, Anthony Nicholls and Geoff Skillman	230th National ACS Meeting	2005
Rapid and Accurate Electrostatic Binding Energy Evaluation of Tautomers, Protonation States and Isosteric Analogues [PPT] [HTML], Roger Sayle, Bob Tolbert and Anthony Nicholls	MGMS International Meeting, Dublin	2005
AFITT-Working with good chemistry [PNG], Thomas S. Peat, Jon Christopher, Kevin Schmidt, Brian Kelley, Matt Stahl, Geoff Skillman, Stan Wlodek & Anthony Nicholls	Congress of the Int'l Union of Crystallography	2005

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Presentations in 2004

Presentation	Venue	Year
Evaluating Scoring Functions with FRED [PDF 705K]	3rd Annual Drug Design Conference	2004
Several	OpenEye CUP V	2004
Variable Selection and Model Validation of 2D and 3D Molecular Descriptors [HTML] [PDF 2.8 MB]	227th National ACS Meeting	2004
Classical Electrostatics and Drug Design: Enumeration and Evaluation of Isosteric Analogs [HTML] [PDF 4.0 MB]	227th National ACS Meeting	2004
Using Molecular Shape to Guide Docking	36th Central Regional Meeting of the ACS	2004
Scoring Functions: What Works and What Doesn't [PDF 685K]	228th National ACS Meeting	2004
Workshop: Rapid lead identification with ROCS and FRED Overview [HTML] [PDF] ROCS for Ligand Shape Screening [HTML] [PDF] FRED for Docking [HTML] [PDF]	228th National ACS Meeting	2004

Presentations in 2003

Presentation	Venue	Year
Several	OpenEye CUP IV	2003
Approximate Solvation Models: Speed, Accuracy and Common Sense [HTML] [PDF]	225th National ACS Meeting	2003
Shape and Electrostatics in Lead Identification [HTML] [PDF]	6th MipTec	2003
Shape and Electrostatics: The Fundamental Molecular Descriptors [HTML] [PDF]	Gordon Research Conference - Computer Aided Drug Design	2003
Workshop: Shape in Lead Generation [HTML] [PDF]	226th National ACS Meeting	2003
OEChem: The Red Pill [HTML] [PDF]	226th National ACS Meeting	2003
Electrostatics and Shape: Some Useful Concepts for Drug Design	3rd Small Molecule and Protein Structure-Based Drug Discovery by Design	2003
Shape and Electrostatic Similarity [HTML] [PDF]	Symposium in Honor of Tack Kuntz at UCSF	2003

Presentations in 2002 and Prior

Presentation	Venue	Year
The Hitch Hiker's Guide to Chemical Space [HTML]	Daylight MUG	1998
OELib: A Small Molecule Class Library [HTML]	Daylight MUG	2000
Rapid 3D Database Searching [HTML]	2nd Annual Computational Drug Design	2000
Several	OpenEye CUP II	2001
Dude, where are my conformers? [HTML]	222nd National ACS Meeting	2001
Non-Stochastic Docking Methods [HTML]	222nd National ACS Meeting	2001
Indexing Virtual Libraries by Shape [HTML]	222nd National ACS Meeting	2001
Several	OpenEye CUP III	2002
Hooked on Protonics [HTML]	224th National ACS Meeting	2002

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