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.

本工作重点探讨的基础分子描述符（molecular descriptors）说明如下：
若文本中出现的描述符未带后缀，则其数值要么直接计算得到，要么为复合物形成后的变化值，计算方式为结合态构象下结合复合物与游离蛋白的数值差值。
带_UB后缀的描述符对应结合过程引发的构象变化，其计算方式为结合态构象与游离态构象下的游离蛋白数值差值。
_ENS与_EBU后缀分别对应相互作用描述符与构象描述符，二者的数值均取自构象系综的平均值。
简言之，本研究使用CONCOORD 2.1工具，围绕目标复合物及其游离组分生成了100种构象[23]。
所有描述符的数值均通过上述构象系综的均值计算得到。