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ChemPager: Now Expanded for Even Greener Chemistry

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ChemPager is a freely available data analysis tool for analyzing, comparing and improving synthetic routes. Here, we present an expansion of this application that makes use of the functionality of the PMI Predictor, which the ACS Green Chemistry Institute Pharmaceutical Roundtable has recently published as a web application. This addition enables ChemPager to predict the cumulative process mass intensity of chemical routes, irrespective of their development status, by comparison with a set of reactions executed on large scale. The prediction of this core green chemistry metric aims to improve existing routes and help the decision-making process among route alternatives without the need for experimental data.
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Keywords: DATA ANALYSIS; GREEN CHEMISTRY; PMI; PROCESS DEVELOPMENT; ROUTE SCOUTING

Document Type: Research Article

Affiliations: 1: Small Molecules Technical Development, Process Chemistry & Catalysis, F. Hoffmann-La Roche Ltd., Grenzacherstrasse, CH-4070 Basel 2: Small Molecules Technical Development, Drug Substance Scale-up & Supply, F. Hoffmann-La Roche Ltd., Grenzacherstrasse, CH-4070 Basel 3: Small Molecules Technical Development, Process Chemistry & Catalysis, F. Hoffmann-La Roche Ltd., Grenzacherstrasse, CH-4070 Basel;, Email: [email protected]

Publication date: September 1, 2019

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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