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Fig. 4 | Journal of Cheminformatics

Fig. 4

From: “DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

Fig. 4

Box plot representation for balanced accuracy (BA), Matthews’s correlation coefficient (MCC), sensitivity (SE) and specificity (SP) evaluated in external and internal validation for the considered fingerprint types over the 46 modelled datasets. Where: DK DompeKeys, EC extended connectivity, FC extended connectivity feature invariant, MC MACCS keys, RD RDKit, PC PubChem 881

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Journal of Cheminformatics

ISSN: 1758-2946

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