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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: ScaffoldGVAE: scaffold generation and hopping of drug molecules via a variational autoencoder based on multi-view graph neural networks

Fig. 5

Binding free energy modeling of the generated LRRK2 inhibitors. (A) The MM/GBSA binding free energy of the reference compound (green bar) and the corresponding ten example-generated compounds (red bar). B, C are the binding modes of Cpd 2 and Cpd 4, respectively. The residues of the hinger binder are shown as sticks, and the yellow dot line represents the hydrogen bond interaction

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Journal of Cheminformatics

ISSN: 1758-2946

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