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Fig. 3 | Journal of Cheminformatics

Fig. 3

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. 3

Bar chart representation for overall accuracy, sensitivity and specificity for the considered descriptors over the five chemical library classes. Performances are computed in external validation. 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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