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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization

Fig. 2

Docking rank comparison between Maestro and MOE preparations (for ACE bioactives). a Box plot illustrating the docking rank of Maestro and MOE prepared bioactives. The red arrow points towards the bioactive that shows the maximum difference in docking rank. b Scatter plot of the score-ordered rank of the respective bioactives prepared by Maestro vs. MOE preparation. c 2D representation and the docking pose of the bioactive showing maximum difference in docking rank between the two preparations. The docking rank and score are illustrated in the figure for this bioactive

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Journal of Cheminformatics

ISSN: 1758-2946

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