Fig. 6: Descriptors’ relative weights for guest G4. | Nature Communications

Fig. 6: Descriptors’ relative weights for guest G4.

From: The role of water in host-guest interaction

Fig. 6

Following the derivative-based ranking from ref. 29, we show the relative weight that each descriptor has in the Deep-LDA CV in the bound and unbound states of guest G4. We show the average weight over the three different Deep-LDA CVs that we trained. The V1, V2 descriptors, which measure the number of molecules inside the pocket, are outlined to mark the significant change in their contribution between the two states.

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