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. 2017 Jul 20;7:6019. doi: 10.1038/s41598-017-06131-0

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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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Molecular insight of SAR mechanism models, revealing the different lead optimization sites of active compounds including maslinic acid, as detected through an average of actives and activity cliffs summary studies. (A) Red color shows positive field region controlling the activity. High red color region means, higher the activity. (B) White color region shows the average shape of active compounds and yellow color shows hydrophobic interactions sites required for activity. (C) Green color shows favorable region, purple color shows unfavorable shape region, and red square shows no strong SAR region. (D) Red color indicates positive electrostatics region and cyan color indicates negative electrostatics region. Higher the red and cyan color region means higher the activity. Green color shows favorable and purple color shows unfavorable hydrophobic regions controlling the activity.