Fig. 5: K-means clustering on the first four principal components of the molecular descriptor set for 365 commercial monodentate phosphines. | Communications Chemistry

Fig. 5: K-means clustering on the first four principal components of the molecular descriptor set for 365 commercial monodentate phosphines.

From: Data-science driven autonomous process optimization

Fig. 5

The chemical space is represented by a two-dimensional plot of the first two principal components. Each cluster is represented by color and highlighted boxes indicate selected ligands. Selected ligand structures are provided in Fig. 6.

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