Intelligent Mechanochemical Design of Co-Amorphous Mixtures

نویسندگان

چکیده

Mechanochemistry is a green preparation method that uses mechanical forces to prompt chemical reactions. This technique has shown its potential as an efficient alternative for several solvent-based processes (e.g., synthesis of co-crystals, metal complexes, or polymers); however, predicting reactivity remains challenge. In this study, machine learning model was developed gain insights into process and predict the formation co-amorphous mixtures. Co-amorphous mixtures are produced when molecular arrangement crystalline active pharmaceutical ingredient disrupted maintained at “random” by synergistic presence secondary structure. can be designed multicomponent drugs often display enhanced solubility bioavailability. work, we generated database 418 in-house amorphization experiments, novel current literature, informed data analysis (i.e., gradient boosting neural networks) predictive purposes extrapolate fundamental insights. By using 2066 descriptors train boost model, accuracy >73% achieved. further used synthesize six We expect will aid designing pharmaceuticals advancing sustainable solvent-free processes.

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ژورنال

عنوان ژورنال: Crystal Growth & Design

سال: 2022

ISSN: ['1528-7483', '1528-7505']

DOI: https://doi.org/10.1021/acs.cgd.1c01442