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. 2020 Oct 8;10:16771. doi: 10.1038/s41598-020-73681-1

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© The Author(s) 2020

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 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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Prediction and validation of novel MOR agonist from RF and DNN classifications. (A) Molecular descriptions of training set compounds of MOR agonist, Series A–E, and their corresponding EC₅₀ values. (B) Flow scheme of model generation and novel hits identified from RF and DNN prediction. By FLIPR calcium assay, EC₅₀ values are the means of at least three independent experiments. Reference compound was published by Chen et al. and assigned as compound 46 in the publication.