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Fig. 8 | Journal of Cheminformatics

Fig. 8

From: Assessing the information content of structural and protein–ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning

Fig. 8

Active learning on the basis of chemical structure. Test set MCC (purple) and BA (blue) performance is shown for increasing numbers of training instances, with entropy-based (solid line) and random (dashed line) selection of compounds from the pool. Shaded areas of each curve indicate standard deviations of different prediction trials

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Journal of Cheminformatics

ISSN: 1758-2946

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