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High Resolution Crystal Structures Leverage Protein Binding Affinity Predictions

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Academic year: 2021

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Table 1 Parameters used to estimate binding affinities. Atomic level param- param-eters: IVW-IPL, SVD_SO1, SVD_SOGT1, SVD_NI_B, SVD_NI_E, ATOM_SOLV, POLAR_SASA; Residue level parameters: NIS polar , NIS charged , ∆NIS polar , ∆NIS charged ;  In-terface lev
Figure 1 Structural parameters used in this work. (A) Labeling the atoms, illustration on a fictitious 2D complex
Figure 2 Running binding affinity predictions for a dataset D i.e. a subset of the structure affinity benchmark: graphical outline of the statistical methodology
Figure 3 The hardness of predicting a binding affinity does not correlate with the flexibility of the complex
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