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Quantitative structure-property relations (QSPR) employing descriptorsderived from the 3D molecular structure are frequently applied for propertyprediction in various fields of research. In particular, DragonX is one of themost widely used software packages for descriptor calculation. The reliabilityof 3D molecular descriptors computed by DragonX has lately been investigated,thereby focusing on the effect of computational methods used for molecularstructure optimization on the accuracy of the resulting molecular descriptors.The present contribution extends the analysis to a more intrinsic problem ofDragonX descriptor evaluation resulting from the sensitivity of the computed 3Ddescriptors on the coordinate system used for molecule description. Evaluatingseveral 3D descriptors for converged molecular structures rotated around all 3spatial axes (affine coordinate transformations) yields systematically varyingdescriptor values. Since this unphysical behavior severely affects thedescriptor reliability, the present contribution is meant to summarize thesefindings for later improvement of either descriptor definitions or the DragonXimplementations.

Effect of coordinate rotation on 3D molecular descriptors computed by DragonX