About the Authors

Siamak Ravanbakhsh

Affiliations Department of Computing Science, University of Alberta, Edmonton, AB, Canada, Alberta Innovates Center for Machine Learning, Edmonton, AB, Canada

Philip Liu

Affiliations Department of Computing Science, University of Alberta, Edmonton, AB, Canada, Department of Biological Sciences, University of Alberta, Edmonton, AB, Canada

Trent C. Bjordahl

Affiliations Department of Computing Science, University of Alberta, Edmonton, AB, Canada, Department of Biological Sciences, University of Alberta, Edmonton, AB, Canada

Rupasri Mandal

Affiliations Department of Computing Science, University of Alberta, Edmonton, AB, Canada, Department of Biological Sciences, University of Alberta, Edmonton, AB, Canada

Jason R. Grant

Affiliation Department of Computing Science, University of Alberta, Edmonton, AB, Canada

Michael Wilson

Affiliation Department of Computing Science, University of Alberta, Edmonton, AB, Canada

Roman Eisner

Affiliation Department of Computing Science, University of Alberta, Edmonton, AB, Canada

Igor Sinelnikov

Affiliation Department of Biological Sciences, University of Alberta, Edmonton, AB, Canada

Xiaoyu Hu

Affiliation Fiorgen Foundation, 50019 Sesto Fiorentino, Florence, Italy

Claudio Luchinat

Affiliation Centro Risonanze Magnetiche, University of Florence, Florence, Italy

Russell Greiner

Affiliations Department of Computing Science, University of Alberta, Edmonton, AB, Canada, Alberta Innovates Center for Machine Learning, Edmonton, AB, Canada

David S. Wishart

david.wishart@ualberta.ca

Affiliations Department of Computing Science, University of Alberta, Edmonton, AB, Canada, Department of Biological Sciences, University of Alberta, Edmonton, AB, Canada, National Research Council, National Institute for Nanotechnology, Edmonton, AB, Canada

Competing Interests

Part of this work was funded by the Alberta/Pfizer Translational Research Fund Opportunity. The authors clarify that this does not alter their adherence to PLOS ONE policies on sharing data and materials.

Author Contributions

Conceived and designed the experiments: SR RG DW. Performed the experiments: SR PL TB JG RE MW XH CL. Analyzed the data: SR PL RM IS TB MW RE JG RG DW. Contributed reagents/materials/analysis tools: DW TB PL IS RM. Wrote the paper: SR RG DW.