三维以上定量构效关系

Quantitative structure-activity relationships beyond 3D

三维以上的定量构效关系均以化合物的3D结构为基础,只是在计算中不断增加处理的自由度。4D-QSAR以每个配体的构象总体(conformational ensemble),配体的定位(alignment)和配体的不同质子化状态(protonation states)作为第四维,5D-QSAR的第五维为受体对配体的诱导契合(in-duced-fit),而6D-QSAR则再增加一个自由度,即考虑不同的溶剂合模型(solvation model)。本文对三维以上的定量构效关系做简要的介绍。

Quantitative structure-activity relationships （QSAR） beyond 3D still utilize 3D structure of compound as the computational basis and successively incorporate more freedom in the computation. In dD-QSAR, an ensemble of conformations and alignments as well as different protonation states of each ligand are added as the forth dimension. Different induced-fit protocols are further extension which consti- tutes a fifth QSAR dimension. The different solvation models of the binding between receptor and ligand are further added as the sixth dimension in 6D-QSAR computation. In this review dD-QSAR, 5D-QSAR and 6D-QSAR are briefly described.