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. 2023 May 4;14:2585. doi: 10.1038/s41467-023-38192-3

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© The Author(s) 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 10 — The source data can be found in Supplementary Data 3. a The flow chart of using SME to mine SAR information. The analysis of functional group attribution generated by SME are used to construct a desired relationship between molecular functional groups and the BBBP. By constructing different prediction models of physicochemical properties, the relationship linking molecular functional groups and physicochemical properties can be obtained based on the functional group attribution. With the functional group as a link, the relationship between BBBP and the physicochemical properties can be established. Regression lines with the 95% confidence interval (the blue shading) and spearman rank correlation test are used to describe the correlation between BBBP and the physicochemical properties. The two-sided p-value indicates the significance of the correlation. b The correlation of the average attributions between BBBP and BBBP_MW’s functional groups; c The correlation of the average attributions between BBBP and BBBP_LogP’s functional groups; d The correlation of the average attributions between BBBP and BBBP_TPSA’ functional groups; e The correlation of the average attributions between BBBP and BBBP_HBDs’s functional groups.