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. 2020 Jul 12;34(10):1063–1077. doi: 10.1007/s10822-020-00329-7

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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/.

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Fig. 8 — Comparison between EPs obtained with Flexi-pharma and Pharmagist [62, 63]. The average enrichment plot obtained after the application of the Flexi-pharma to four benchmark systems (using 10ns, 100 frames of MD and threshold=0.7%) is showed as a black line. The green line is the EP obtained with Pharmagist using as templates three ligands which were not included in the compound library (set 1). The orange line corresponds to the EP obtained with Pharmagist (set 2), when the pharmacophores were generated using the two ligands from the two crystallographic structures (for each system) and one ligand chosen randomly from the compound library. The third ligand was chosen randomly 5 times to obtain an average EP for Pharmagist set 2