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Fig. 4 | Journal of Cheminformatics

Fig. 4

From: Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding

Fig. 4

The distribution of non-zero atomic contributions in the PDBBind test set. Atoms with a contribution of zero are not included to improve scaling; 7935 (62%) of the atoms in the test set have a ground-truth contribution of zero. a Distribution of atomic contribution scores. b Proportion of atoms with an above-threshold contribution. Approximately 9.5% of atoms have a score of more than 1 and 3.7% of atoms have a score of more than 2

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Journal of Cheminformatics

ISSN: 1758-2946

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