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. 2021 Jul 17;35(8):901–909. doi: 10.1007/s10822-021-00405-6

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© The Author(s) 2021

Open AccessThis 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 licence, and indicate if changes were made. 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/4.0/.

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Fig. 2 — Scatter plot of the performance of the final model (Experimental log P versus Predicted logP) on the SAMPL7 molecules. The compounds discussed in the text and shown in Table 3 are labeled. On the top a distribution histogram of the predictions is shown and on the right a distribution histogram of the experimental values. The shaded area represents the 95% confidence interval for the regression estimate