Selection of cost-effective yet chemically diverse pathways from the networks of computer-generated retrosynthetic plans

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Title
Selection of cost-effective yet chemically diverse pathways from the networks of computer-generated retrosynthetic plans
Author(s)
Tomasz Badowski; Karol Molga; Bartosz A. Grzybowski
Publication Date
2019-05
Journal
CHEMICAL SCIENCE, v.10, no.17, pp.4640 - 4651
Publisher
ROYAL SOC CHEMISTRY
Abstract
As the programs for computer-aided retrosynthetic design come of age, they are no longer identifying just one or few synthetic routes but a multitude of chemically plausible syntheses, together forming large, directed graphs of solutions. An important problem then emerges: how to select from these graphs and present to the user manageable numbers of top-scoring pathways that are cost-effective, promote convergent vs. linear solutions, and are chemically diverse so that they do not repeat only minor variations in the same chemical theme. This paper describes a family of reaction network algorithms that address this problem by (i) using recursive formulae to assign realistic prices to individual pathways and (ii) applying penalties to chemically similar strategies so that they are not dominating the top-scoring routes. Synthetic examples are provided to illustrate how these algorithms can be implemented-on the timescales of similar to 1 s even for large graphs-to rapidly query the space of synthetic solutions under the scenarios of different reaction yields and/or costs associated with performing reaction operations on different scales. © The Royal Society of Chemistry 2019
URI
https://pr.ibs.re.kr/handle/8788114/5976
ISSN
2041-6520
Appears in Collections:
Center for Soft and Living Matter(첨단연성물질 연구단) > Journal Papers (저널논문)
Files in This Item:
2019_Bartosz_Chem.Sci._Selection of cost-effective yet chemically diverse pathways from the networks of computer-generated retrosynthetic plans.pdfDownload

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