Monday, March 3, 2014
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8:00am Tea & Pastries
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8:45am Introduction presented by Anthony Nicholls
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9:00am Application Releases presented by Geoff Skillman
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9:10am pKa Prospector presented by Geoff Skillman
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9:20am Crystallography presented by Greg Warren
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9:40am ROCS Your Project With Interactive 3D Similarity Search presented by JW Feng and Brian Cole
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10:00am Tea & Pastries
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10:30am OEDocking presented by Greg Warren
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11:00am SZMAP presented by Matthew Geballe
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11:30am Pocket Similarity-Based Off-Target Prediction: A benchmark study presented by Lidio Meireles and Bob Tolbert
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12:00pm Lunch
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2:00pm Szybki is Cool presented by Anthony Nicholls
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2:20pm Freeform is Cooler presented by Christopher Bayly
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3:00pm Polymorph presented by tom darden
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3:10pm Brood Update presented by Geoff Skillman
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3:30pm Tea & Pastries
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4:00pm Best VIDA Ever presented by Joseph Moon
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4:15pm TK Palooza presented by Brian Cole
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4:45pm Not Just Pretty Pictures - Why Visualization Matters presented by Krisztina Boda
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6:00pm Reception
Tuesday, March 4, 2014
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Tea & Pastries
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9:00am Water, Thermodynamics, and Drugs, Oh My! presented by Eric Manas
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9:45am Indecent Solvent Exposure presented by Vickie Tsui
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10:00am Experimental Errors: How big are they really? How common are systematic errors? How do they propagate? presented by Peter Guthrie
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9:00am Diffuse X-Ray Scattering to Validate Predictions from Molecular Dynamics Simulations presented by Michael Wall
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12:00pm Lunch
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2:00pm Overcoming the Challenges of Sharing SAR Knowledge Between Organizations to Accelerate Drug Hunting presented by Ed Griffen
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2:00pm Sharing Chemical Relationships Does Not Reveal Structurespresented by S Joshua Swamidass
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2:00pm My Company Will Never Use The Cloud presented by Jharrod LaFon
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2:00pm Secure Sharing of Data: Where Technology Meets the Law presented by Richard Bone
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2:00pm Secure Fingerprint Comparison presented by Bob Tolbert
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5:30pm Levinthal Lecture: The Power of the Intangible presented by Jeremy Tame
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7:00pm Computational Drug Repositioning: It Really Works presented by Steven Kearnes
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7:00pm Target-Focused Library Driven Discovery of Influenza Endonuclease Inhibitors presented by Victoria Feher
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7:00pm SmartGraph: A Bioactivity Network Analysis Engine based on CARLSBAD presented by Tudor Oprea and Gergely Zahoransky-Kohalmi
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7:00pm Associating Diseases to Human Targets in CARLSBAD presented by Guixia Liu
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7:00pm On Similarity: Some Guidelines from looking at Small Molecule Drugs presented by Tudor Oprea, Jeremy Yang and Oleg Ursu
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7:00pm Addressing Toxicity Risk when Designing and Selecting Compounds in Early Drug Discovery presented by Matthew Segall
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7:00pm One Parameter QSAR – Prediction by General Similarity (PGS) presented by Anthony Nicholls, tom darden, Geoff Skillman and Terry Stouch
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7:00pm Chemistry is Beautifulpresented by Krisztina Boda
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7:00pm Quantum Refinements of Crystal Structures presented by Laszlo Fusti-Molnar
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7:00pm Effective Sample Size in Virtual Screening presented by Mark McGann
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7:00pm SZMAP TK: Working with Water presented by Matthew Geballe and Mike Word
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7:00pm Sampling Crystal Structures with Force Field Energy presented by Denny Elking
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7:00pm Making SZYBKI Cool presented by Stan Wlodek
Wednesday, March 5, 2014
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8:00am Tea & Pastries
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9:00am Looking for Cues to SAR - an interactive discussion presented by Pat Walters
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9:00am (Quantitative) Structure-Activity Relationships: Guiding compound design and selection presented by Matthew Segall
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9:00am Poses that Belong Together - an early attempt at SAR-constrained docking presented by Stephen Johnson
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12:00pm Lunch
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2:00pm ¡Viva La (Bayesian) Revolución! presented by Anthony Nicholls
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2:00pm Curb Your Enthusiasm with Bayes Factors presented by Kim Branson
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2:00pm Story Time and Puppet Show with Mr. Bayes presented by John Chodera
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6:30pm Conference Dinner