Abstract
We discuss properties of the autocorrelation descriptor, a topological descriptor encoding both molecular structure and physico-chemical properties of a molecule. We introduce two random graph models for molecules and show that this descriptor may exhibit unwanted correlation properties, making the generated data unusable for structure–activity relationship studies. This shortcoming can easily be eliminated by centering properties, facilitating subsequent statistical analysis.
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Hollas, B. An Analysis of the Autocorrelation Descriptor for Molecules. Journal of Mathematical Chemistry 33, 91–101 (2003). https://doi.org/10.1023/A:1023247831238
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DOI: https://doi.org/10.1023/A:1023247831238