The PMI Predictor app to enable green-by-design chemical synthesis

Alina Borovika (), Jacob Albrecht, Jun Li, Andrew S. Wells, Christiana Briddell, Barry R. Dillon, Louis J. Diorazio, James R. Gage, Fabrice Gallou, Stefan G. Koenig, Michael E. Kopach, David K. Leahy, Isamir Martinez, Martin Olbrich, Jared L. Piper, Frank Roschangar, Edward C. Sherer and Martin D. Eastgate
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Alina Borovika: Chemical and Synthetic Development, Bristol-Myers Squibb
Jacob Albrecht: Chemical and Synthetic Development, Bristol-Myers Squibb
Jun Li: Chemical and Synthetic Development, Bristol-Myers Squibb
Andrew S. Wells: University of Nottingham
Christiana Briddell: ACS Green Chemistry Institute, The American Chemical Society
Barry R. Dillon: Global Environment Health and Safety, Pfizer
Louis J. Diorazio: Pharmaceutical Technology and Development, AstraZeneca
James R. Gage: Asymchem
Fabrice Gallou: Chemical and Analytical Development, Novartis Pharma
Stefan G. Koenig: Genentech, A Member of the Roche Group
Michael E. Kopach: Small Molecule Design and Development, Eli Lilly and Company
David K. Leahy: Process Chemistry, Pharmaceutical Sciences, Takeda Pharmaceuticals International
Isamir Martinez: ACS Green Chemistry Institute, The American Chemical Society
Martin Olbrich: F. Hoffmann-La Roche, Process Chemistry and Catalysis, Small Molecules Technical Development
Jared L. Piper: Chemical Research and Development, Pfizer Worldwide Research and Development
Frank Roschangar: Chemical Development, Boehringer Ingelheim Pharmaceuticals
Edward C. Sherer: Computational and Structural Chemistry, Merck and Co.
Martin D. Eastgate: Chemical and Synthetic Development, Bristol-Myers Squibb

Nature Sustainability, 2019, vol. 2, issue 11, 1034-1040

Abstract: Abstract The development of sustainable processes for the synthesis of new clinical candidates is a priority for every pharmaceutical company. The ultimate efficiency of a molecule’s synthesis results from a combination of the sequence of steps to assemble the molecule and the efficiency of each of the steps. While multiple approaches are available to aid the development of efficient processes, far fewer methods to guide route innovation have been described. Here we present a ‘green-by-design’ approach to route selection and development, assisted by predictive analytics and historical data. To aid the selection of more efficient strategies, we created a user-friendly web application, the ‘PMI Predictor’ (accessible from https://acsgcipr-predictpmi.shinyapps.io/pmi_calculator/), to predict the probable efficiencies of proposed synthetic routes before their evaluation in the laboratory. We expect that use of this app will bring greater awareness of sustainability during the initial phase of route design and will contribute to a reduced environmental impact of pharmaceutical production.

Date: 2019
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DOI: 10.1038/s41893-019-0400-5

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