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. 2021 Feb 18;11:4049. doi: 10.1038/s41598-021-83626-x

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© The Author(s) 2021, corrected publication 2021

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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Pharmacophore features generated from the four selected compounds attach to the desire XIAP protein. Ligands attach to the protein (A) 46781908 had four hydrophobic (yellow), one positive ionizable (blue star), three H bond acceptor (red), and five hydrogen bond donors (green) pharmacophore features. Comparing to this most of our selected compounds (B) ZINC77257307, (C) ZINC1070004335, (D) ZINC247950187 and (E) ZINC107434573 have better pharmacophore features than antagonist 46781908.