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Figure 1 | Journal of Cheminformatics

Figure 1

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

Figure 1

Comparison of MCC values obtained in the ML-based experiments of docking results to homology models built on M2R and D3R template and crystal structures for discrimination between a) actives/true inactives, b) actives/DUDs, and c) actives/ZINC. The figure presents the MCC values obtained for homology models of beta-2 adrenergic receptor (the best and the worst template) and for crystal structures of this receptor in experiments distinguishing the following class of compounds: (a) actives/true inactives, (b) actives/DUDs and (c) actives/ZINC.

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Journal of Cheminformatics

ISSN: 1758-2946

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