Schrödinger scientists will be attending and presenting at the 244th ACS National Meeting & Exposition in Philadelphia, Pennsylvania from August 19th-23rd, 2012.
Visit our booth to learn about Schrödinger's full suite of drug discovery software, including the industry-leading Glide for flexible ligand docking, and Induced Fit (IFD) algorithm for modeling receptor flexibility. Also featured at this exhibit are Phase for ligand-based pharmacophore modeling, Phase Shape for shape-based modeling, and Field-Based QSAR. Canvas, a full-featured chemoinformatics package, Jaguar, a high-performance quantum mechanical package, MacroModel, a comprehensive molecular modeling program with particular strengths in conformational analyses, and our newest product,
BioLuminate, a comprehensive modeling package for biologics, will also be exhibited. The complete line of small molecule modeling and drug discovery tools will be available for hands-on demonstration, as will Schrödinger's new enterprise informatics program, Seurat.
Agenda
Sunday, August 19, 2012
8:30 am, Room 117, Pennsylvania Convention Center
Kernel partial least squares (KPLS) applications to understanding SAR and
improving confidence in predictions
Woody Sherman, Yuling An, Steven L. Dixon
11:10 am, Room 115A, Pennsylvania Convention Center
Predicting relative binding affinities of congeneric series of ligands:
A prospective docking study using Prime docking
Chakrapani Kalyanaraman, Matthew P. Jacobson
3:15 pm, Room 117, Pennsylvania Convention Center
Structure-based model for predicting serum albumin binding
Katrina W. Lexa, Matthew P. Jacobson
Monday, August 20, 2012
1:30 pm, Room 115A, Pennsylvania Convention Center
Recent advances in the WaterMap methodology: Applications to druggability,
binding energy prediction, and drug discovery
Woody Sherman, Robert Abel, Goran Krilov, Thijs Beuming, Ramy Farid
5:15 pm, Room 117, Pennsylvania Convention Center
Advances in the treatment of explicit solvent for understanding SAR and
computing binding energies
Woody Sherman, Robert Abel, Thijs Beuming, Goran Krilov, Ramy Farid
Tuesday, August 21, 2012
8:30 am, Room 117, Pennsylvania Convention Center
Analysis of the protein preparation process and implications in virtual screening
Woody Sherman, Madhavi Sastry
1:30 pm, Room 118A, Pennsylvania Convention Center
B3LYP-LOC method for accurate thermochemistry predictions: Validation on
congeneric series of organic molecules
Art Bochevarov
1:30 pm, Room 117, Pennsylvania Convention Center
Mapping and using active site water structures and energetics via WaterMap:
Lead discovery, lead optimization, and physical insight
Richard A. Friesner
5:15 pm, Room 117, Pennsylvania Convention Center
Recent advances in the WaterMap methodology: Applications to druggability,
binding energy prediction, and drug discovery
Woody Sherman, Robert Abel, Goran Krilov, Thijs Beuming, Ramy Farid
6:00 pm, Hall D, Poster #343, Pennsylvania Convention Center
In silico mutagenesis of Rubisco using the protein local optimization program with
comparisons against crystal structures
Edward B Miller, Richard A. Friesner
6:00 pm, Hall D, Poster #375, Pennsylvania Convention Center
Can physics-based docking approaches identify allosteric regulators of
metabolic enzymes?
Adam H. Steeves, Matthew P. Jacobson
Wednesday, August 22, 2012
10:30 am, Room 115A, Pennsylvania Convention Center
Hole filling and library optimization: Application to commercially-available
fragment libraries
Woody Sherman, Yuling An, Steven L. Dixon
11:15 am, Room 115B, Pennsylvania Convention Center
VSGB 2.0 continuum dielectric model: Application to protein structure prediction
and refinement and calculation of protein-ligand binding affinities
Richard A. Friesner
1:30 pm, Room 117, Pennsylvania Convention Center
Mapping and using active site water structures and energetics via WaterMap:
Lead discovery, lead optimization, and physical insight
Richard A. Friesner