David Koes

David Koes, Ph.D.
Assistant Professor

Ph.D. in Computer Science, Carnegie Mellon University

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

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

J Sunseri, M Ragoza, J Collins, DR Koes (2016) A D3R prospective evaluation of machine learning for protein-ligand scoring. Journal of computer-aided molecular design 30 (9), 761-771.

J Sunseri, DR Koes (2016) Pharmit: interactive exploration of chemical space. Nucleic acids research, gkw287.


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
BIGDATA: Small: DA: ESCE: Interactive and Collaborative On-line Virtual Screening 8/10/2013 4/30/2017 NIGMS-R01