坐标旋转对DragonX计算三维分子描述符的影响
Effect of coordinate rotation on 3D molecular descriptors computed by DragonX
摘要：
定量结构-性质关系（QSPR）采用来自三维分子结构的描述符，经常应用于各个研究领域的性质预测。特别是，DragonX是用于描述符计算的最广泛使用的软件包之一。最近对DragonX计算的3D分子描述符的可靠性进行了研究，重点关注用于分子结构优化的计算方法对所得分子描述符准确性的影响。目前的贡献扩展分析到一个更内在的问题DragonX描述符评价所产生的灵敏度计算的三维描述符的坐标系用于分子描述。评估收敛的分子结构的几个3D描述符围绕所有3个空间轴旋转（仿射坐标变换）产生系统变化的描述符值。由于这种非物理行为严重影响了描述符的可靠性，目前的贡献是为了总结这些发现，为以后改进描述符定义或DragonX实现。
英文摘要：
Quantitative structure-property relations (QSPR) employing descriptors derived from the 3D molecular structure are frequently applied for property prediction in various fields of research. In particular, DragonX is one of the most widely used software packages for descriptor calculation. The reliability of 3D molecular descriptors computed by DragonX has lately been investigated, thereby focusing on the effect of computational methods used for molecular structure optimization on the accuracy of the resulting molecular descriptors. The present contribution extends the analysis to a more intrinsic problem of DragonX descriptor evaluation resulting from the sensitivity of the computed 3D descriptors on the coordinate system used for molecule description. Evaluating several 3D descriptors for converged molecular structures rotated around all 3 spatial axes (affine coordinate transformations) yields systematically varying descriptor values. Since this unphysical behavior severely affects the descriptor reliability, the present contribution is meant to summarize these findings for later improvement of either descriptor definitions or the DragonX implementations.
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