A Discovery Strategy for Active Compounds of Chinese Medicine Based on the Prediction Model of Compound-Disease Relationship

Figure 6

The feature importance score of antitumor compounds based on SVM-RFE. (a) The structure feature importance score of antitumor compounds, red boxes represent basic descriptors, the blue box represents information indices, the dark green box represents 2D autocorrelations, the yellow box represents burden eigenvalues, the brown box represents edge adjacency indices, the red-brown box represents3D-MoRSE descriptors, the green box represents WHIM descriptors, and the sky blue box represents GETAWAY descriptors. (b) The ADME feature importance score of antitumor compounds, red boxes represent lipophilicity, blue boxes represent physicochemical properties, the yellow box represents medicinal chemistry, and sky blue boxes represent water solubility.

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(b)