Simonetti, M., Cannas, D. M., Just-Baringo, X., Vitorica-Yrezabal, I. J. & Larrosa, I. Cyclometallated ruthenium catalyst enables late-stage directed arylation of pharmaceuticals. Nat. Chem. 10, 724–731 (2018).
Google Scholar
Salazar, C. A. et al. Tailored quinones support high-turnover Pd catalysts for oxidative C-H arylation with O2. Science 370, 1454–1460 (2020).
Google Scholar
DiRocco, D. A. et al. A multifunctional catalyst that stereoselectively assembles prodrugs. Science 356, 426–430 (2017).
Google Scholar
Li, T. et al. Efficient, chemoenzymatic process for manufacture of the Boceprevir bicyclic [3.1.0]proline intermediate based on amine oxidase-catalyzed desymmetrization. J. Am. Chem. Soc. 134, 6467–6472 (2012).
Google Scholar
Nielsen, L. P., Stevenson, C. P., Blackmond, D. G. & Jacobsen, E. N. Mechanistic investigation leads to a synthetic improvement in the hydrolytic kinetic resolution of terminal epoxides. J. Am. Chem. Soc. 126, 1360–1362 (2004).
Google Scholar
van Dijk, L. et al. Mechanistic investigation of Rh(I)-catalysed asymmetric Suzuki–Miyaura coupling with racemic allyl halides. Nat. Catal. 4, 284–292 (2021).
Google Scholar
Camasso, N. M. & Sanford, M. S. Design, synthesis, and carbon-heteroatom coupling reactions of organometallic nickel(IV) complexes. Science 347, 1218–1220 (2015).
Google Scholar
Milo, A., Neel, A. J., Toste, F. D. & Sigman, M. S. A data-intensive approach to mechanistic elucidation applied to chiral anion catalysis. Science 347, 737–743 (2015).
Google Scholar
Butcher, T. W. et al. Desymmetrization of difluoromethylene groups by C-F bond activation. Nature 583, 548–553 (2020).
Google Scholar
Cho, E. J. et al. The palladium-catalyzed trifluoromethylation of aryl chlorides. Science 328, 1679–1681 (2010).
Google Scholar
Hutchinson, G., Alamillo-Ferrer, C. & Bures, J. Mechanistically guided design of an efficient and enantioselective aminocatalytic alpha-chlorination of aldehydes. J. Am. Chem. Soc. 143, 6805–6809 (2021).
Google Scholar
Schreyer, L. et al. Confined acids catalyze asymmetric single aldolizations of acetaldehyde enolates. Science 362, 216–219 (2018).
Google Scholar
Peters, B. K. et al. Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry. Science 363, 838–845 (2019).
Google Scholar
Michaelis, L. & Menten, M. L. Die Kinetik der Invertinwirkung. Biochem. Z. 49, 333–369 (1913).
Google Scholar
Blackmond, D. G. Reaction progress kinetic analysis: a powerful methodology for mechanistic studies of complex catalytic reactions. Angew. Chem. Int. Ed. Engl. 44, 4302–4320 (2005).
Google Scholar
Mathew, J. S. et al. Investigations of Pd-catalyzed ArX coupling reactions informed by reaction progress kinetic analysis. J. Org. Chem. 71, 4711–4722 (2006).
Google Scholar
Bures, J. A simple graphical method to determine the order in catalyst. Angew. Chem. Int. Ed. Engl. 55, 2028–2031 (2016).
Google Scholar
Burés, J. Variable time normalization analysis: general graphical elucidation of reaction orders from concentration profiles. Angew. Chem. Int. Ed. Engl. 55, 16084–16087 (2016).
Google Scholar
Shi, Y., Prieto, P. L., Zepel, T., Grunert, S. & Hein, J. E. Automated experimentation powers data science in chemistry. Acc. Chem. Res. 54, 546–555 (2021).
Google Scholar
Burger, B. et al. A mobile robotic chemist. Nature 583, 237–241 (2020).
Google Scholar
Bedard, A. C. et al. Reconfigurable system for automated optimization of diverse chemical reactions. Science 361, 1220–1225 (2018).
Google Scholar
Steiner, S. et al. Organic synthesis in a modular robotic system driven by a chemical programming language. Science 363, eaav2211 (2019).
Google Scholar
Clauset, A., Shalizi, C. R. & Newman, M. E. J. Power-law distributions in empirical data. SIAM Rev. 51, 661–703 (2009).
Google Scholar
Martinez-Carrion, A. et al. Kinetic treatments for catalyst activation and deactivation processes based on variable time normalization analysis. Angew. Chem. Int. Ed. Engl. 58, 10189–10193 (2019).
Google Scholar
Bernacki, J. P. & Murphy, R. M. Model discrimination and mechanistic interpretation of kinetic data in protein aggregation studies. Biophys. J. 96, 2871–2887 (2009).
Google Scholar
Pfluger, P. M. & Glorius, F. Molecular machine learning: the future of synthetic chemistry? Angew. Chem. Int. Ed. Engl. 59, 18860–18865 (2020).
Google Scholar
Segler, M. H. S., Preuss, M. & Waller, M. P. Planning chemical syntheses with deep neural networks and symbolic AI. Nature 555, 604–610 (2018).
Google Scholar
Raissi, M., Yazdani, A. & Karniadakis, G. E. Hidden fluid mechanics: learning velocity and pressure fields from flow visualizations. Science 367, 1026–1030 (2020).
Google Scholar
Hermann, J., Schatzle, Z. & Noe, F. Deep-neural-network solution of the electronic Schrodinger equation. Nat. Chem. 12, 891–897 (2020).
Google Scholar
Shields, B. J. et al. Bayesian reaction optimization as a tool for chemical synthesis. Nature 590, 89–96 (2021).
Google Scholar
Tunyasuvunakool, K. et al. Highly accurate protein structure prediction for the human proteome. Nature 596, 590–596 (2021).
Google Scholar
Jumper, J. et al. Highly accurate protein structure prediction with AlphaFold. Nature 596, 583–589 (2021).
Google Scholar
Hueffel, J. A. et al. Accelerated dinuclear palladium catalyst identification through unsupervised machine learning. Science 374, 1134–1140 (2021).
Google Scholar
Haitao, X., Junjie, W. & Lu, L. In Proc. 1st International Conference on E-Business Intelligence 303–309 (Atlantis Press, 2010).
Batista, G. E. A. P. A. et al. In Advances in Intelligent Data Analysis VI (eds Fazel Famili, A. et al.) 24–35 (Springer, 2005).
Wei, J.-M., Yuan, X.-J., Hu, Q.-H. & Wang, S.-Q. A novel measure for evaluating classifiers. Expert Syst. Appl. 37, 3799–3809 (2010).
Google Scholar
Alberton, A. L., Schwaab, M., Schmal, M. & Pinto, J. C. Experimental errors in kinetic tests and its influence on the precision of estimated parameters. Part I—analysis of first-order reactions. Chem. Eng. J. 155, 816–823 (2009).
Google Scholar
Pacheco, H., Thiengo, F., Schmal, M. & Pinto, J. C. A family of kinetic distributions for interpretation of experimental fluctuations in kinetic problems. Chem. Eng. J. 332, 303–311 (2018).
Google Scholar
Storer, A. C., Darlison, M. G. & Cornish-Bowden, A. The nature of experimental error in enzyme kinetic measurments. Biochem. J 151, 361–367 (1975).
Google Scholar
Valkó, É. & Turányi, T. In Lindner, E., Micheletti, A. & Nunes, C. (eds) Mathematical Modelling in Real Life Problems. Mathematics in Industry https://doi.org/10.1007/978-3-030-50388-8_3 (2020).
Thiel, V., Wannowius, K. J., Wolff, C., Thiele, C. M. & Plenio, H. Ring-closing metathesis reactions: interpretation of conversion-time data. Chem. Eur. J. 19, 16403–16414 (2013).
Google Scholar
Joannou, M. V., Hoyt, J. M. & Chirik, P. J. Investigations into the mechanism of inter- and intramolecular iron-catalyzed [2 + 2] cycloaddition of alkenes. J. Am. Chem. Soc. 142, 5314–5330 (2020).
Google Scholar
Knapp, S. M. M. et al. Mechanistic studies of alkene isomerization catalyzed by CCC-pincer complexes of iridium. Organometallics 33, 473–484 (2014).
Google Scholar
Stroek, W., Keilwerth, M., Pividori, D. M., Meyer, K. & Albrecht, M. An iron-mesoionic carbene complex for catalytic intramolecular C-H amination utilizing organic azides. J. Am. Chem. Soc. 143, 20157–20165 (2021).
Google Scholar
Lehnherr, D. et al. Discovery of a photoinduced dark catalytic cycle using in situ LED-NMR spectroscopy. J. Am. Chem. Soc. 140, 13843–13853 (2018).
Google Scholar
Ludwig, J. R., Zimmerman, P. M., Gianino, J. B. & Schindler, C. S. Iron(III)-catalysed carbonyl-olefin metathesis. Nature 533, 374–379 (2016).
Google Scholar
Albright, H. et al. Catalytic carbonyl-olefin metathesis of aliphatic ketones: iron(III) homo-dimers as Lewis acidic superelectrophiles. J. Am. Chem. Soc. 141, 1690–1700 (2019).
Google Scholar
Janse van Rensburg, W., Steynberg, P. J., Meyer, W. H., Kirk, M. M. & Forman, G. S. DFT prediction and experimental observation of substrate-induced catalyst decomposition in ruthenium-catalyzed olefin metathesis. J. Am. Chem. Soc. 126, 14332–14333 (2004).
Google Scholar
van der Eide, E. F. & Piers, W. E. Mechanistic insights into the ruthenium-catalysed diene ring-closing metathesis reaction. Nat. Chem. 2, 571–576 (2010).
Google Scholar
