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. 2024 Nov 11;15:9757. doi: 10.1038/s41467-024-53596-5

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© The Author(s) 2024

Open Access This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License, which permits any non-commercial use, sharing, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if you modified the licensed material. You do not have permission under this licence to share adapted material derived from this article or parts of it. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by-nc-nd/4.0/.

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Fig. 4 — a Diagram of the target XXII compound. b Diagram of the two fragments used to generate the puckered target XXII molecule. The two fragments are joined to their common atoms S₁ and S₂. c Scatter plot of the cost function C_ICC against the cost function C_ZZP for the accepted structures in each of the three different rounds of filtering in the search for the target XXII structures. High van der Waals free volume structures were excluded from the plot. d Overlay of the single predicted structure against the known experimental structure of the target XXII molecule, which are displayed in green. Source data are provided as a Source Data file.