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The PMI Predictor - a Web App Enabling Green-by-Design Chemical Synthesis
preprintsubmitted on 16.01.2019, 16:22 and posted on 16.01.2019, 17:51 by 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 Sherer, Martin D. Eastgate
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: