David Ryan Koes

David Ryan Koes is an Associate Professor in the Department of Computational and Systems Biology at the University of Pittsburgh, affiliated with the Joint CMU-Pitt PhD Program in Computational Biology. His research focuses on computational drug discovery, deep learning, and discrete algorithms, aiming to develop novel methods for rapid drug development and open-source software tools.

He holds an office at 3064 Biomedical Science Tower 3 and 748 Murdoch Building. Key roles include Associate Director of the CPCB program and leadership in initiatives like CompBio Academy. His software contributions include libmolgrid, gnina, and 3Dmol.js, which advance molecular modeling and visualization.

Research interests emphasize AI-driven drug discovery, including molecular docking, pharmacophore modeling, and generative models for molecule design. Recent work involves deep learning for protein structure prediction and pharmacophore elucidation. He has secured NIH grants (e.g., R35GM140753) and collaborations with institutions like CMU and industry partners.

Advising over 25 students in computational biology, biotech, and data science programs, Koes bridges academia and industry through projects like Pharmit and the Teach-Discover-Treat initiative. His lab's work spans from foundational ML research to applied drug discovery, with a focus on open science and reproducibility.