A computer algorithm to discover iterative sequences of organic reactions

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dc.contributor.authorMolga, Karol
dc.contributor.authorSzymkuć, Sara
dc.contributor.authorGołębiowska, Patrycja
dc.contributor.authorPopik, Oskar
dc.contributor.authorDittwald, Piotr
dc.contributor.authorMoskal, Martyna
dc.contributor.authorRoszak, Rafał
dc.contributor.authorMłynarski, Jacek
dc.contributor.authorGrzybowski, Bartosz A.
dc.contributor.organizationInstitute of Organic Chemistry, Polish Academy of Sciencesen
dc.contributor.organizationAllchemy, Inc., Highland, IN, USAen
dc.contributor.organizationIBS Center for Soft and Living Matter, UNIST, Ulsan, South Koreaen
dc.contributor.organizationDepartment of Chemistry, UNIST, Ulsan, South Koreaen
dc.date.accessioned2022-09-15T12:36:16Z
dc.date.available2022-09-15T12:36:16Z
dc.date.issued2022
dc.description.abstractIterative syntheses comprise sequences of organic reactions in which the substrate molecules grow with each iteration and the functional groups, which enable the growth step, are regenerated to allow sustained cycling. Typically, iterative sequences can be automated, for example, as in the transformative examples of the robotized syntheses of peptides, oligonucleotides, polysaccharides and even some natural products. However, iterations are not easy to identify—in particular, for sequences with cycles more complex than protection and deprotection steps. Indeed, the number of catalogued examples is in the tens to maybe a hundred. Here, a computer algorithm using a comprehensive knowledge base of individual reactions constructs and evaluates myriads of putative, but chemically plausible, sequences and discovers an unprecedented number of iterative sequences. Some of these iterations are validated by experiment and result in the synthesis of motifs commonly found in natural products. This computer-driven discovery expands the pool of iterative sequences that may be automated in the future.en
dc.description.sponsorshipDefense Advanced Research Projects Agency (DARPA) Department of Defense or the US Government National Science Center, NCN, Poland (Maestro Award 2018/30/A/ST5/00529) Foundation for Polish Science (award TEAM/2017-4/38) Institute for Basic Science Korea, project code IBS-R020-D1
dc.identifier.citationMolga, K., Szymkuć, S., Gołębiowska, P. et al. A computer algorithm to discover iterative sequences of organic reactions. Nature Synthesis 1, 49–58 (2022). https://doi.org/10.1038/s44160-021-00010-3en
dc.identifier.doi10.1038/s44160-021-00010-3
dc.identifier.issn2731-0582
dc.identifier.urihttps://open.icm.edu.pl/handle/123456789/21643
dc.language.isoen
dc.publisherSpringer Natureen
dc.rightsUznanie autorstwa 4.0 Międzynarodowe*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleA computer algorithm to discover iterative sequences of organic reactionsen
dc.typearticleen
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