Iterative Experimental Design
The interplay of experimental studies with ML methods such as high-throughput optimization lead to a rapid optimization of reactions. C-CAS develops a range of easy-to-use tools such as the EDBO+ optimizer to maximize the information content in experimental design
Publications
Shen, Y., Borowski, J., Hardy, M., Sarpong, R. Doyle, A., Cernak, T. Automation and computer-assisted planning for chemical synthesis. Nat Rev Methods Primers, 2021, 23, 1. https://www.nature.com/articles/s43586-021-00022-5
Shields, B.J. ; Stevens, J.; Li, J.; Prarasram, M.; Damani, F.; Martinez Alvaro, J., Janey, J. Adams, R.P., Doyle, A. Bayesian Reaction Optimization as A Tool for Chemical Synthesis. Nature 2021, 590, 89-96. https://www.nature.com/articles/s41586-021-03213-y
Gandhi, S.S., Brown, G.Z., Aikonen, S., Compton, J.S., Neves, P., Martinez Alvarado, J.I., Strambeanu, I.I., Leonard, K.A., Doyle, A.G. Data Science-Drivin Discovery of Optimal conditions and a condition-Selection Model for the Chan-Lam Coupling of Primary Sulfonamindes. ACS Catal. 2025. 15, 2292-2304. https://doi.org/10.1021/acscatal.4c07972?urlappend=%3Fref%3DPDF&jav=VoR&rel=cite-as
Romer, N.P., Min, D.S., Wang, J.Y., Walroth, R.C., Mack, K.A., Sirois, L.E., Gosselin, F., Zell, D., Doyle, A.G. and Sigman, M.S., 2024. Data Science Guided Multiobjective Optimization of a Stereoconvergent Nickel-Catalyzed Reduction of Enol Tosylates to Access Trisubstituted Alkenes. ACS Catalysis, 14, pp.4699-4708. https://pubs.acs.org/doi/10.1021/acscatal.4c00650
Raghavan, P.; Haas, B.C.; Ruos, M.E.; Schleinitz, J.; Doyle, A.G.; Reisman, S.E.; Sigman, M.S.; Coley, C.W. Dataset Design for Building Models of Chemical Reactivity. ACS Cent. Sci 2023, 9, ASAP https://doi.org/10.1021/acscentsci.3c01163
Wiest, O., Bauer, C., Helquist, P., Norrby, P.O. and Genheden, S., Finding relevant retrosynthetic disconnections for stereocontrolled reactions. J. Chem. Inf. Mod. 2024, 64, 5796–5805 https://doi.org/10.1021/acs.jcim.4c00370
Wang JY, Stevens JM, Kariofillis SK, Tom MJ, Golden DL, Li J, Tabora JE, Parasram M, Shields BJ, Primer DN, Hao B. Identifying general reaction conditions by bandit optimization. Nature. 2024, 626, 1025-1033 https://doi.org/10.1038/s41586-024-07021-y
Heafner, E.D., Smith, A.L., Craescu, C.V., Raymond, K.N., Berman, R.G., Toste, F.D. Probing enantioinduction in confined chiral spaces through asymmetric oxime reductions. Chem, Online now. Dec 23, 2024. https://doi.org/10.1016/j.chempr.2024.11.006