Chemical Reactivity Mapping: Exploring Chemical Reaction based on Digitalization of Small Molecules through Mayr’s Parameter

A new strategy for exploring novel reactions, utilizing Mayr’s reactivity parameters, is developed. We create a highly accurate prediction model of reactivity parameters using machine learning. Validating the reactivity scales in the reactions of isoquinoline and predicting the reactivity in commercially available chemicals lead to a new approach for exploring chemical reactions. Incorporating Mayr's reactivity parameters in both chemical reactivity mapping and chemical reaction space contributes to expedite the exploitation of reactions in small molecule syntheses.