Molecular descriptors.

Descriptions of the basic molecular descriptors highlighted in this work. Where descriptors appear in the text without suffix, this indicated that values are either computed directly or as changes upon complexation, calculated as the difference between the bound complex and the unbound protein in the bound conformation. Those appearing suffixed with _UB pertain to the conformational changes upon binding, and are calculated as the difference between unbound proteins in the bound and unbound conformations. The suffixes _ENS and _EBU respectively correspond the interaction and conformation descriptors which are averaged over conformational ensembles. Briefly, CONCOORD 2.1 was used to generate 100 conformations surrounding the complex and its unbound constituents [23]. Descriptors are calculated using mean values derived from these ensembles.