Molecular Similarity and Risk Assessment: Analog Selection and Property Estimation Using Graph Invariants

Abstract

Four molecular similarity measures have been used to select the nearest neighbor of chemicals in two data sets of 139 hydrocarbons and 15 nitrosamines, respectively. The similarity methods are based on calculated graph invariants which include atom pairs, connectivity indices and information theoretic topological indices. The property of the selected nearest neighbor by each method was taken as the estimate of the property under investigation. The results show that for these data sets, all four methods give reasonable estimates of the properties studied.

Key Words:

• molecular similarity
• risk assessment
• graph invariant
• property estimation
• boiling point
• mutagenicity