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9:00-9:45am

Ron Levy

"Binding energy distribution analysis method (BEDAM) for estimating protein-ligand affinities with implicit solvation"

Presentation: Abstract | Slides (.ppt)
Webcast: High Res | Low Res | FAQ

9:45-10:30am

Woody Sherman

"Recent Advances in Structure-Based Drug Design"

Presentation: Abstract | Slides (.pdf)
Webcast: High Res | Low Res | FAQ

10:45-11:30am

Natasja Brooijmans

"Structure-based Drug Discovery in a Data-Driven Era"

Presentation: Abstract | Slides (.pdf)

11:30am-12:15pm

Rich Friesner

"Physics-based scoring of protein ligand complexes incorporating hydrophobic enclosure and water thermodynamics"

Presentation: Abstract | Slides (.ppt)
Webcast: High Res | Low Res | FAQ

1:30-2:15pm

Ron Dror

"Long-Timescale Molecular Dynamics Simulation as a Tool for Understanding Drug Targets"

Presentation: Abstract

2:15-3:00pm

Curt Breneman

"Predictive cheminformatics strategies for anticipating good and bad side effects: New methods for predicting multiple-CYP metabolic sites and off-target polypharmacology"

Presentation: Abstract | Slides (.pdf)
Webcast: High Res | Low Res | FAQ

3:15-4:00pm

Stefano Costanzi

"G protein-coupled receptors: docking-based virtual screening and mechanistic insights into agonist binding"

Presentation: Abstract

4:00-5:00pm

Devleena Shivakumar

Ligand- and Structure- Based Drug Design Demo

Webcast: High Res | Low Res | FAQ

Presentation and demo introducing Schrödinger's full line of drug design software on ligand- and structure-based methods:

• Docking and scoring (small molecules and fragment) using Glide
• Designing rational workflow for virtual screening using VSW
• Ligand induced conformational changes using Induced Fit Docking
• Pharmacophore modeling using Phase
• Shape Screening of database
• Preparing proteins for docking using 'Protein preparation wizard'

Please join us for a wine and hors d'oeuvres reception and poster session. The following posters will be presented:

Analysis of Protein-DNA Interactions Through Changes in Buried Surface Area

Edward Miller, Remo Rohs, Sean West, and Barry Honig

Integrated Program in Cellular, Molecular, and Biomedical Studies; Columbia University

Does the intrinsically disordered p53 C-terminal peptide bind its multiple partners using conformational selection?

Virginia M. Burger and Lillian T. Chong

Department of Computational Biology, University of Pittsburgh

An in silico stereo-electronic comparison of conventional pyridinium oximes and K-oximes for organophosphate (OP) poisoning

Apurba K. Bhattacharjee and Richard K. Gordon

Department of Regulated Laboratories, Division of Regulated Activities, Walter Reed Army Institute of Research (WRAIR)

In Pursuit of Virtual Lead Optimization: The Treatment and Application of Ensembles for Improved Ligand Ranking

Janet L. Paulsen, Jeffrey A. Endicott, and Amy C. Anderson

Department of Pharmaceutical Sciences, University of Connecticut

Sticking together or keeping apart: targeting multimerization for in silico small molecule inhibitory discovery

Ursula D. Ramirez, Linda Stith, Lenka Kundrat, Faina Myachina, and Eileen K. Jaffe

Fox Chase Cancer Center

Structure-based inhibitor discovery for the RING-domain E3-ligase c-Cbl

Andras J. Bauer, Reka R. Letso, and Brent R. Stockwell

Howard Hughes Medical Institute, Department of Biological Sciences, Columbia University; and Department of Chemistry, Columbia University

Library-based Monte Carlo as a convenient platform for variable-resolution protein models

Artem B. Mamonov and Daniel M. Zuckerman

Department of Computational Biology, University of Pittsburgh Medical School

Why is α4β2 nAChR More Sensitive to Volatile Anesthetics than α7 nAChR?

D. Mowrey, L. Liu, D. Willenbring, E. Haddadian, Y. Xu, and P. Tang

Department of Anesthesiology, University of Pittsburgh School of Medicine; Department of Computational and Systems Biology, University of Pittsburgh School of Medicine; Department of Pharmacology and Chemical Biology, University of Pittsburgh School of Medicine; Department of Structural Biology, University of Pittsburgh School of Medicine

A Protein Trajectory Reconstruction Strategy from FRET-derived Distance Constraints

Andrej Savol and Chakra Chennubhotla

Deptartment of Computational Biology, School of Medicine, University of Pittsburgh

Peptide and peptidomimetic inhibitors of Botulinum neurotoxin serotype A - SAR and pharmacophore modeling

Gyanendra Kumar, Desigan Kumaran, S. Ashraf Ahmad, Subramanyam Swaminathan

Biology Department, Brookhaven National Laboratory; Department of Molecular Biology, Integrated Toxicology Division, U.S. Army Medical Research Institute of Infectious Diseases