A novel integrated web-based system which can compute, visualise and store systematised key parameters of a reaction has been developed from open-source components. As a proof of concept, it has been used to rationalise and predict the regioselectivity of lithiation reactions as well as relative reactivity of substrates. Excellent agreement between the in silico analysis and experimental data was obtained.
M. A. Kabeshov, É. Śliwiński, D. E. Fitzpatrick, B. Musio, J. A. Newby, W. D. W. Blaylock and S. V. Ley, Chem. Commun., 2015, 51, 7172 DOI: 10.1039/C5CC00782H
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