2022
DOI: 10.26434/chemrxiv-2022-504v2
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SNAr Regioselectivity Predictions: Machine Learning Trigger-ing DFT Reaction Modeling through Statistical Threshold

Abstract: Fast and accurate prospective predictions of the regioselectivity can significantly reduce the time and resources spent on unproductive transformations in the pharmaceutical industry. Density functional theory (DFT) reaction modeling through transition state theory (TST) and machine learning (ML) methods have been widely used to predict reaction outcomes such as selectivity. However, TST reaction modeling and ML methods are either time-consuming or data dependent. Herein, we introduce a prototype seamlessly br… Show more

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