Raymond “Ray” Terryn, PhD

Raymond Terryn, PhD, University of Miami Center for Computational Science, Drug Discovery program

Raymond “Ray” Terryn, PhD

Postdoctoral Associate



Phone: 305.243.8869
Office: Room 6112A, Rosenstiel Medical Science Building (RMSB), 1600 NW 10th Avenue, Miami, FL 33136


As a member of Dr. Stephan Schurer’s research group, Dr. Terryn holds management, engineering, and research positions within several projects under the National Institutes of Health Big Data to Knowledge (NIH-BD2K) initiative, including the Library of Integrated Network Cellular Signatures Data Coordination and Integration Center (BD2K-LINCS DCIC) and the smartAPI working group.

Dr. Terryn is a computational chemist and cheminformatician with a background in algorithm development and implementation for describing intermolecular interactions. Early work includes development of novel approaches to quantum mechanical descriptions of pi-stacking and quantum tunneling phenomena. Subsequent construction of a quantum tunneling simulator enabled the discovery of novel molecular descriptors for Quantitative Structure Activity Relationships (QSAR). Primary research interests continue a focus on computational methods for describing molecular mechanisms of action/interaction with an emphasis on data driven drug discovery/design. Notable projects within this focus include the development, application, and refinement of reduced dimensionality descriptors for small molecule-protein docking and machine learning techniques to predict small molecule binding targets and drug/pesticide efficacy. Expanded research interests are focused on fundamental aspects of Computer Science and Data Science in a more broad sense, including: large-scale predictive modeling; ontological standards for semantics; and data curation, structuring, and validation.


Noted Publications

Amrapali Zaveri, Shima Dastgheib, Trish Whetzel, Ruben Verborgh, Paul Avillach, Gabor Korodi, Raymond Terryn, Kathleen Jagodnik, Pedro Assis, Chunlei Wu and Michel Dumontier. smartAPI: Towards a more intelligent network of Web APIs http://2017.eswc-conferences.org/program/accepted-papers

Raymond J. Terryn III, Krishnan Sriraman, Joel A. Olson, and J. Clayton Baum. In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: A molecular orbital theory approach to scanning tunneling microscopy. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 34, 051402 (2016). http://avs.scitation.org/doi/10.1116/1.4959826

Terryn RJ III, German HW, Kummerer TM, Sinden RR, Baum JC, Novak MJ. Novel computational study on π-stacking to understand mechanistic interactions of Tryptanthrin analogues with DNA. Toxicol Mech Methods. 2014 Jan;24(1):73-9. https://www.ncbi.nlm.nih.gov/pubmed/24156546



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