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Figure 2 | Journal of Cheminformatics

Figure 2

From: Multiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study

Figure 2

MCC values obtained for various numbers of models included in the SIFt profile for models built on M2R and D3R templates for a) actives/true inactives, b) actives/DUDs, and c) actives/ZINC discrimination. The figure presents the MCC values obtained for various numbers of models included in the SIFt profile for homology models constructed on M2R and D3R templates in the form of the heat map for a) actives/true inactives, b) actives/DUDs, c) actives/ZINC cmds discrimination. Red frames indicate the step when the best model in terms of the AUROC value was added to the profile.

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Journal of Cheminformatics

ISSN: 1758-2946

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