David R. Koes

David R. Koes is an Associate Professor in the Department of Computational and Systems Biology at the University of Pittsburgh, affiliated with the School of Medicine. He holds roles such as Associate Director of the Joint CMU-Pitt Computational Biology PhD Program (CPCB) and is involved in multiple graduate programs including Intelligent Systems and Computational Biomedicine. His research focuses on developing computational algorithms and systems for drug discovery, emphasizing open-source software and machine learning applications in biomedical data. Koes teaches courses like MSCBIO2025 (Bioinformatics Programming in Python) and MSCBIO2065 (Scalable Machine Learning for Big Data Biology). He has secured NIH funding (R35GM140753) and collaborated on projects with institutions like NVIDIA and Google Cloud. His lab develops tools such as GNINA, Pharmit, and 3Dmol.js, and actively contributes to open drug discovery initiatives.

Education: PhD in Computer Science from Carnegie Mellon University (CMU).

Research Interests: Leveraging computation and AI for drug design, molecular docking, pharmacophore modeling, and open science. Specific areas include developing scalable machine learning pipelines, virtual screening systems, and tools for 3D molecular analysis.

Grants and Funding: Current NIH R35 grant and prior support from NSF, Relay Therapeutics, and others. His work emphasizes translating computational methods into practical drug discovery solutions.

Lab and Teams: Directs a lab focused on computational drug discovery, collaborating with multiple academic and industry partners. Supervises graduate students and postdocs in projects spanning AI-driven drug design, molecular modeling, and software development.