Molecular Similarity and Estimation of Molecular Properties

Five molecular similarity methods have been used to select K nearest neighbors of chemicals for K = 1-10, 15, 20, 25. The properties of the selected neighbors have been used to estimate properties of two sets of chemicals: (a) normal boiling point of a group of 139 hydrocarbons and (b) mutagenicity of a set of 95 aromatic and heteroaromatic amine compounds. The similarity methods are based on calculated topological indices and atom pairs. The results show that each of these methods give reasonable estimates of molecular properties investigated in this paper.