David Koes

David Koes, Ph.D.
Assistant Professor

Ph.D. in Computer Science, Carnegie Mellon University
koes
Contact

Phone: (412) 383-5745
E-mail: dkoes@pitt.edu
Website: www.pitt.edu/~dkoes

Research Summary
Removing barriers to computational drug discovery bit by bit. I create novel computational methods for accelerating the pace of discovery and enhancing the accuracy of virtual screening.

 

Recent Publications

Ragoza M, Hochuli J, Idrobo E, Sunseri J, Koes DR (2017) Protein-Ligand Scoring with Convolutional Neural Networks Journal of Chemical Information and Modeling 57 (4), 942-957

Sunseri J, Koes DR, Roy P, Gau D (2017) Characterization of Profilin Binding Kinetics using Ensemble Molecular Dynamics Simulations Biophysical Journal 112 (3), 287a

DR Koes, JK Vries (2017) Error assessment in molecular dynamics trajectories using computed NMR chemical shifts. Computational and Theoretical Chemistry 1099, 152-166.

 

Publications

Grants
Project title Proj Start Date Proj End Date Funding Source
Methods, Tools and Resources for Interactive Online Virtual Screening and Lead Optimization 2/1/2017 2/1/2021 NIGMS