|
"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"
Download
•Demetri Moustakas,
AstraZeneca, "Flushing the molecular pipes
with SZMAP: a study of the aquaporin
selectivity filter" Download
• Alberto Gobbi, Genentech -
Handling Tautomers and Uncertain
Stereochemistry in Compound Registration
Download
• Viktor Hornak,
Merck - Comparison of robustness and
quality of several small molecule
force-fields Download
• Paul Hawkins -
Conformational Sampling in the Solid State
Download
• Brian Kelley -
ShapeFit: poser or poseur? Download
• Generating
Conformation Models using OMEGA:
Predicting RMSD needed for a desired
number of conformers, Yvonne Borodina,
NIH/NCBI Download
• Alberto Gobbi,
Genentech - Handling Tautomers and
Uncertain Stereochemistry in Compound
Download
•Omega Redux Matt Stahl and Geoff
Skillman, OpenEye Download
•Docking results with FRED
Mark McGann, OpenEye Download
|
|
