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

Author

Listed:
  • 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)

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.

Suggested Citation

  • 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, 2019. "The PMI Predictor app to enable green-by-design chemical synthesis," Nature Sustainability, Nature, vol. 2(11), pages 1034-1040, November.
    • Handle: RePEc:nat:natsus:v:2:y:2019:i:11:d:10.1038_s41893-019-0400-5
    DOI: 10.1038/s41893-019-0400-5
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