Dehydron matrix

Fig. 7.4 Dehydron matrices and a priori cross-reactivities derived from their alignment, (a) Three different representations of a folded peptide chain of length TV = 17 fold, wrapping, and dehydron matrix. The gray entries in the matrix indicate well-wrapped hydrogen bonds and the green entries represent dehydrons. (b) A priori cross-reactivities across three proteins (1, 2, 3) of drugs/ligands designed to wrap specific dehydrons (a, b) in protein 1. The cross-reactivities are inferred from the alignment of the dehydron matrices...

Fig. 8.2f-h), in good agreement with the de-wetting analysis. The dehydron matrix is precisely the representational tool that enables the simplest and fastest in silico assessment of drug cross-reactivity across the entire human kinome, as described in Chap. 9. 

The matrix Denv = [< env ((,/)] for the 119 kinases assayed (Fig. 9.2c) is obtained after inference of the dehydrons for the 87 kinases unreported in PDB from direct structure prediction. The predictions are validated through a correlation with an independent and accurate sequence-based prediction of the disorder propensity. This attribute was chosen because loopy regions, in the twilight between order and disorder (Chap. 5), compromise somewhat the accuracy of a structure prediction. 

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