A computer algorithm to discover iterative sequences of organic reactions
Data
2022Autor
Molga, Karol
Szymkuć, Sara
Gołębiowska, Patrycja
Popik, Oskar
Dittwald, Piotr
Moskal, Martyna
Roszak, Rafał
Młynarski, Jacek
Grzybowski, Bartosz A.
Metadane
Pokaż pełny rekordStreszczenie
Iterative 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.
Kolekcje
- Artykuły IChO PAN [109]
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