Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Rafał Roszak"'
Autor:
Rafał Roszak, Louis Gadina, Agnieszka Wołos, Ahmad Makkawi, Barbara Mikulak-Klucznik, Yasemin Bilgi, Karol Molga, Patrycja Gołębiowska, Oskar Popik, Tomasz Klucznik, Sara Szymkuć, Martyna Moskal, Sebastian Baś, Rafał Frydrych, Jacek Mlynarski, Olena Vakuliuk, Daniel T. Gryko, Bartosz A. Grzybowski
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-13 (2024)
Abstract Discovery 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 multicompone
Externí odkaz:
https://doaj.org/article/f3712f8e182f4e08bdf2c973975caf31
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-12 (2024)
Abstract This work describes estimation of yields of complex, multicomponent reactions (MCRs) based on the modeled networks of mechanistic steps spanning both the main reaction pathway as well as immediate and downstream side reactions. Because exper
Externí odkaz:
https://doaj.org/article/161fca06497e456a9b218f05d56c9283
Autor:
Agnieszka, Wołos, Dominik, Koszelewski, Rafał, Roszak, Sara, Szymkuć, Martyna, Moskal, Ryszard, Ostaszewski, Brenden T, Herrera, Josef M, Maier, Gordon, Brezicki, Jonathon, Samuel, Justin A M, Lummiss, D Tyler, McQuade, Luke, Rogers, Bartosz A, Grzybowski
Publikováno v:
Nature. 604:668-676
As the chemical industry continues to produce considerable quantities of waste chemicals
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1249a0915a770b050f865a50a9b44e82
https://doi.org/10.1038/s41586-022-04503-9
https://doi.org/10.1038/s41586-022-04503-9
Autor:
Nicholas H. Angello, Vandana Rathore, Wiktor Beker, Agnieszka Wołos, Edward R. Jira, Rafał Roszak, Tony C. Wu, Charles M. Schroeder, Alán Aspuru-Guzik, Bartosz A. Grzybowski, Martin D. Burke
Publikováno v:
Science (New York, N.Y.). 378(6618)
General conditions for organic reactions are important but rare, and efforts to identify them usually consider only narrow regions of chemical space. Discovering more general reaction conditions requires considering vast regions of chemical space der
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af305c40468a1531480b1dd61be0ae75
https://pubmed.ncbi.nlm.nih.gov/36302014
https://pubmed.ncbi.nlm.nih.gov/36302014
Autor:
Karol Molga, Piotr Dittwald, Martyna Moskal, Agnieszka Wołos, Rafał Roszak, Bartosz A. Grzybowski, Sara Szymkuć, Wiktor Beker, Ewa P. Gajewska
Publikováno v:
Chemical Science. 11:6736-6744
A computer program for retrosynthetic planning helps develop multiple “synthetic contingency” plans for hydroxychloroquine and also routes leading to remdesivir, both promising but yet unproven medications against COVID-19. These plans are design
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::613b4d929137aeec1d5bd5ea1faba3a0
https://doi.org/10.1039/d0sc01799j
https://doi.org/10.1039/d0sc01799j
Autor:
Wiktor Beker, Rafał Roszak, Agnieszka Wołos, Nicholas H. Angello, Vandana Rathore, Martin D. Burke, Bartosz A. Grzybowski
Publikováno v:
Journal of the American Chemical Society. 144(11)
Applications of machine learning (ML) to synthetic chemistry rely on the assumption that large numbers of literature-reported examples should enable construction of accurate and predictive models of chemical reactivity. This paper demonstrates that a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85e3a36c53809c24311f3f7b8ad46eba
https://pubmed.ncbi.nlm.nih.gov/35258973
https://pubmed.ncbi.nlm.nih.gov/35258973
Publikováno v:
Journal of the American Chemical Society. 141:17142-17149
The ability to estimate the acidity of C-H groups within organic molecules in non-aqueous solvents is important in synthetic planning to correctly predict which protons will be abstracted in reactions such as alkylations, Michael additions, or aldol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::116eb0a0dd35aa51b7d8a2390f02913f
https://doi.org/10.1021/jacs.9b05895
https://doi.org/10.1021/jacs.9b05895
Autor:
Barbara Mikulak-Klucznik, Grzegorz Spólnik, Bartosz A. Grzybowski, Sara Szymkuć, Agnieszka Wołos, Wiktor Beker, Rafał Roszak, Miroslaw Dygas, Anna Żądło-Dobrowolska
Publikováno v:
Science. 369
Mapping primordial reaction networks Chemists seeking to understand the origins of life have published a wide range of reactions that may have yielded the building blocks of proteins, nucleic acids, and lipids from simple precursors. Wołos et al. sc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0caa41a53b637792c1134ef97551071
https://doi.org/10.1126/science.aaw1955
https://doi.org/10.1126/science.aaw1955
Autor:
Martyna Moskal, Wiktor Beker, Rafał Roszak, Ewa P. Gajewska, Agnieszka Wołos, Karol Molga, Sara Szymkuć, Grzegorz Grynkiewicz, Bartosz Grzybowski
Artificial Intelligence algorithms are used to identify “progeny” drugs that are similar to the “parents” already being tested against COVID-19. These algorithms assess similarity not only by the molecular make-up of the molecules, but also b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::57b14e8e41e4e2c8b8594c6cb84c4a74
https://doi.org/10.26434/chemrxiv.12084690
https://doi.org/10.26434/chemrxiv.12084690
Autor:
Sara Szymkuć, Ewa P. Gajewska, Karol Molga, Agnieszka Wołos, Rafał Roszak, Wiktor Beker, Martyna Moskal, Piotr Dittwald, Bartosz Grzybowski
A computer program for retrosynthetic planning helps develop multiple "synthetic contingency" plans for hydroxychloroquine, a promising but yet unproven medication against COVID-19. These plans are designed to navigate, as much as possible, around kn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91857a2b88895e490cd69102261fa65c
https://doi.org/10.26434/chemrxiv.12026439
https://doi.org/10.26434/chemrxiv.12026439