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. 2020 Jan 21;12:5. doi: 10.1186/s13321-020-0409-9

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© The Author(s) 2020

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/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data.

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Fig. 2 — Web-based graphical user interface (GUI) of SmartGraph. Shown is an example network that was generated by 8 compounds and one destination target and after adjusting parameters k = 2, p = 3 and c = 0.10 in the control panel. The structures of two compounds are oriented on the left-hand side of the subnetwork. The structures of pattern nodes (BM-scaffolds) are outlined in blue, and their nodes are embordered by a yellow line. The end node is colored by dark red, whereas other targets are colored by orange. These targets constitute the shortest paths between the compounds and the destination target