Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002





Boris Hollas


Department of Theoretical Informatics, University of Ulm, Oberer Eselberg, D-89069 Ulm, Germany




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, thus facilitating subsequent statistical analysis.