Herein we describe a green-by-design approach to route selection and development, assisted by predictive analytics and historical data. In order to aid the selection of more efficient strategies, we created a user-friendly web application, the “PMI Prediction Calculator,” to foretell the probable efficiencies of proposed synthetic routes, prior to their evaluation in the laboratory. This tool can also be used to benchmark the outcome performance of a developed process. We expect that use of this app will bring greater awareness of sustainability during the ideation phase of route design and will contribute to a reduced environmental impact of pharmaceutical production. The app can be accessed following the link:
InstitutionBristol-Myers Squibb, ACS Green Chemistry Institute Pharmaceutical Roundtable
ORCID For Submitting Author0000-0002-0626-028X
Declaration of Conflict of InterestThe authors certify that they have NO affiliations with or involvement in any organization or entity with any financial interest (such as honoraria; educational grants; participation in speakers’ bureaus; membership, employment, consultancies, stock ownership, or other equity interest; and expert testimony or patent-licensing arrangements), or non-financial interest (such as personal or professional relationships, affiliations, knowledge or beliefs) in the subject matter or materials discussed in this manuscript.