First Annual D3R Workshop - Presentations

Introductions and Overviews

Rommie Amaro/Vicki Feher/Mike Gilson, D3R, UCSD
Welcome and Introduction to D3R

Peter Preusch, NIGMS, NIH
Presentation

Grand Challenge 2015

Pat Walters, Vertex
Evaluation Overview of Grand Challenges

Antonia Mey, University of Edinburgh
Successes and Failures of Docking and Relative Free Energy Calculations on HSP90

Xinjun Hou, Pfizer
Potency Prediction: What Do Pharma Practitioners Wish For?

Xiaoqin Zou, University of Missouri - Columbia
Protein-ligand Binding Mode and Binding Affinity Prediction: Lessons Learned from the D3R Challenges

Model Systems, SAMPL5

David Mobley, UC Irvine
SAMPL5 Overview

Bas Rustenburg, Memorial Sloan Kettering Cancer Center
Experimental Determination of the SAMPL5 Cyclohexane-Water Distribution Coefficients

Bruce Gibb, Tulane University
Introduction to Octa-Acid Host-Guest Systems and Their Binding Thermodynamics

Andreas Klamt, COSMOlogic
Prediction Distribution Coefficients and with COSMO-RS: General Performance and Special Issues with Extreme Ends

Emilio Gallicchio, City University of New York, Brooklyn
A Combined Hydration Site Analysis and Implicit Solvation Alchemical Approach For the Modeling of Host-Guest Binding

Plenary Session

Torsten Schwede, University of Basel
Integration of CAMEO with CELPP and International Collaborations

Protein Ligand Track

Zhaofeng Ye, University of Pittsburgh
Strategies to choose the optimal receptors for virtual screening

Nanjie Deng, Temple University
Large Scale Binding Free Energy Screening of HSP90 Ligands

David Ryan Koes, University of Pittsburgh
Machine Learning for Protein-Ligand Recognition

Stephen Burley, RCSB PDB, Rutgers University, UCSD
D3R Synergies with the RCSB Protein Data Bank

Hanneke Jansen, Teach-Discover-Treat
TDT & D3R: Progress Towards Fully Enabled State-Of-The-Art Workflows for Drug Discovery

Vicki Feher, UCSD, D3R
CELPP and Upcoming D3R Challenges

SAMPL Track

Frank Pickard, NHLBI, NIH
Difficult Lessons Learned from QM & pKa Calculations in SAMPL5

Stefano Bosisio, University of Edinburgh
SOMD SAMPL5 predictions

Florentina Tofoleanu, NHLBI, NIH
Binding Free Energies: What Did We Learn?

Ulf Ryde, Lund University
Attempts to Calculate Binding Affinities for the Octa-Acid Host-Guest System with Quantum Mechanical Methods

Cathy Peishoff, GlaxoSmithKline (retired)
Computational Chemistry Looking Forward: How Can We as a Community Improve Our Field?

Terry Stouch, JCAMD, Science for Solutions, LLC
Journal of Computer-Aided Molecular Design: Special Issues, Publication Details