D3R Webinar - March 27, 2017

Introductions and Overviews

Rommie Amaro, D3R, UCSD
Opening Remarks

PL-2016 Challenge

David Baker and Barry Stoddard
Crystallographic analyses of engineered ligand binding proteins

Zied Gaieb, D3R
PL-2016 Overview of Results

Dima Kozakov, SUNY Stonybrook
Protein ligand docking using FFT based approach: D3R experience

Grand Challenge 2

Bernd Kuhn, Roche
GC2 Intro to System

Pat Walters, Relay Therapeutics
GC2 Overview of Results

Yuan Hu, Merck & Co., Inc.
MD Simulation in Pose Refinement and Scoring Using AMBER Workflows

Hervé Hogues, Purisima Lab, National Research Council Canada
Wilma/SIE Stage1 prediction results

Matthew Baumgartner, Eli Lily
DrugDesignData Resource (D3R) Grand Challenge 2

Christina Athanasiou, Cournia Lab, Academy of Athens
Free Energy Perturbation calculations to predict relative binding affinities for FXR ligands

Priscila Figueiredo, Rognan Lab, University of Strasbourg
Docking Pose Selection by Interaction Pattern Similarity

Julien Michel, University of Edinburgh
D3RGC2: free energy scoring by alchemical free energy implementation in SOMD

Christina Schindler, Merck KGaA, Darmstadt, Germany
Affinity prediction methods in the pharmaceutical industry

Oleksandr Yakovenko, IFOWONCO
Combing molecular dynamics and machine learning for advanced pose and free-energy prediction

Q&A for PL-2016 and GC2

Stephen Burley
D3R Grand Challenge 2 Structure Refinement Experience/Learnings

Q&A for NIH and D3R

Peter Preusch
NIH Perspective

Mike Gilson, D3R, UCSD
D3R Update

Q&A for NIH and D3R