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1 article(s) from Schmid, Stefan P

Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis

Stefan P. Schmid,
Leon Schlosser,
Frank Glorius and
Kjell Jorner

Beilstein J. Org. Chem. 2024, 20, 2280–2304, doi:10.3762/bjoc.20.196

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Graphical Abstract

Figure 1: Schematic depiction of available data sources for predictive modelling, each with its advantages an...

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Figure 2: Schematic depiction of different kinds of molecular representations for fluoronitroethane. Among th...

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Figure 3: Depiction of the energy diagram of a generic enantioselective reaction. In the centre, catalyst and...

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Figure 4: Hammett parameters are derived from the equilibrium constant of substituted benzoic acids (example ...

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Figure 5: Selected examples of popular descriptors applied to model organocatalytic reactions. Descriptors en...

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Figure 6: Example bromocyclization reaction from Toste and co-workers using a DABCOnium catalyst system and C...

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Figure 7: Example from Neel et al. using a chiral ion pair catalyst for the selective fluorination of allylic...

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Figure 8: Data set created by Denmark and co-workers for the CPA-catalysed thiol addition to N-acylimines [67]. T...

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Figure 9: Selected examples of ML developments that used the dataset from Denmark and co-workers [67]. (A) Varnek...

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Figure 10: Study from Reid and Sigman developing statistical models for CPA-catalysed nucleophilic addition re...

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Figure 11: Selected examples of studies where mechanistic transferability was exploited to model multiple reac...

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Figure 12: Generality approach by Denmark and co-workers [132] for the iodination of arylpyridines. From the releva...

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Figure 13: Betinol et al. [133] clustered the relevant chemical space and then evaluated the average ee for every c...

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Figure 14: Corminboeuf and co-workers [134] chose a representative subset of the reaction space (indicated by dark ...

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Figure 15: Example for data-driven modelling to improve substrate and catalyst design. (A) C–N coupling cataly...

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Figure 16: Example for utilising a genetic algorithm for catalyst design. (A) Morita–Baylis–Hillman reaction s...

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Figure 17: Organocatalysed synthesis of spirooxindole analogues by Kondo et al. [171] (A) Reaction scheme of dienon...

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Figure 18: Schematic depiction of required developments in order to overcome current limitations of ML for org...

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Review

Published 10 Sep 2024

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