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. 2017 Sep 26;7:12336. doi: 10.1038/s41598-017-12101-3

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© The Author(s) 2017

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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Framework of study. (A) Virtual screening for NA inhibitors by docking compounds from NCI database and in-house compounds. (B) Consensus interactions between docked compounds and NA residues. (C) Site-moiety map for revealing the most favorable binding pockets. (D) Groups of potential inhibitors. Compounds are ranked according to their site-moiety map scores and further classified into two groups according their locations. (E) Validation of potential inhibitors through cellular and enzymatic assays.