Systematic, computational discovery of multicomponent and one-pot reactions

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dc.contributor.authorRoszak, Rafał
dc.contributor.authorGadina, Louis
dc.contributor.authorWołos, Agnieszka
dc.contributor.authorMakkawi, Ahmad
dc.contributor.authorMikulak-Klucznik, Barbara
dc.contributor.authorBilgi, Yasemin
dc.contributor.authorMolga, Karol
dc.contributor.authorGołębiowska, Patrycja
dc.contributor.authorPopik, Oskar
dc.contributor.authorKlucznik, Tomasz
dc.contributor.authorSzymkuć, Sara
dc.contributor.authorMoskal, Martyna
dc.contributor.authorBaś, Sebastian
dc.contributor.authorFrydrych, Rafał
dc.contributor.authorMlynarski, Jacek
dc.contributor.authorVakuliuk, Olena
dc.contributor.authorGryko, Daniel T.
dc.contributor.authorGrzybowski, Bartosz A.
dc.contributor.organizationAllchemy, Inc., Highland, IN, USA
dc.contributor.organizationInstitute of Organic Chemistry, Polish Academy of Sciences
dc.contributor.organizationCenter for Algorithmic and Robotized Synthesis (CARS), Institute for Basic Science (IBS), Republic of Korea
dc.contributor.organizationJagiellonian University, Poland
dc.contributor.organizationDepartment of Chemistry, Ulsan Institute of Science and Technology, Republic of Korea
dc.date.accessioned2024-12-18T16:28:40Z
dc.date.available2024-12-18T16:28:40Z
dc.date.issued2024
dc.description.abstractDiscovery of new types of reactions is essential to organic chemistry because it expands the scope of accessible molecular scaffolds and can enable more economical syntheses of existing structures. In this context, the so-called multicomponent reactions, MCRs, are of particular interest because they can build complex scaffolds from multiple starting materials in just one step, without purification of intermediates. However, for over a century of active research,MCRs have been discovered rather than designed, and their number remains limited to only several hundred. This work demonstrates that computers taught the essential knowledge of reaction mechanisms and rules of physical-organic chemistry can design – completely autonomously and in large numbers – mechanistically distinct MCRs. Moreover, when supplemented by models to approximate kinetic rates, the algorithm can predict reaction yields and identify reactions that have potential for organocatalysis. These predictions are validated by experiments spanning different modes of reactivity and diverse product scaffolds.en
dc.description.sponsorshipNational Science Centre, Poland (Award 2018/30/A/ST5/00529); Foundation for Polish Science (award TEAM/2017-4/38); Polish National Science Center, Poland (grants OPUS 2020/37/B/ST4/00017); Foundation for Polish Science (TEAM POIR.04.04.00-00-3CF4/16-00); European Research Council (ERC) under the European Union’s or Horizon Europe research and innovation programme (Grant agreement No. 101097337, ARCHIMEDES); Institute for Basic Science, Korea (Project Code IBS-R020-D1).
dc.identifier.citationNat. Commun. 15, 10285 (2024) ; https://doi.org/10.1038/s41467-024-54611-5
dc.identifier.doi10.1038/s41467-024-54611-5
dc.identifier.issn2041-1723
dc.identifier.urihttps://open.icm.edu.pl/handle/123456789/25182
dc.language.isoen
dc.publisherNature
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Międzynarodoween
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.sourceNature Communications
dc.titleSystematic, computational discovery of multicomponent and one-pot reactionsen
dc.typearticle
dc.type.versionpublishedVersion
person.identifier.orcidMlynarski, Jacek [0000-0002-1794-306X]
person.identifier.orcidVakuliuk, Olena [0000-0002-6930-8383]
person.identifier.orcidGryko, Daniel T. [0000-0002-2146-1282]
person.identifier.orcidGrzybowski, Bartosz A. [0000-0001-6613-4261]
person.identifier.orcidRoszak, Rafał [0000-0003-1915-1717]
person.identifier.orcidWołos, Agnieszka [0000-0001-9881-1634]
person.identifier.orcidBaś, Sebastian [0000-0003-4692-5757]
person.identifier.orcidMikulak-Klucznik, Barbara [0000-0001-5263-0731]
person.identifier.orcidBilgi, Yasemin [0000-0002-5318-3360]
person.identifier.orcidMolga, Karol [0000-0003-4808-7910]
person.identifier.orcidKlucznik, Tomasz [0000-0001-9375-9945]
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