Chemical environment code and measure of molecular similarity

Abstract

A new scheme for the code of chemical environments of compounds is described in this paper, and three molecular similarity methods have been used to select nearest neighbors from four different types of probe compounds. One of the methods is based on the 13C NMR spectra. The second method is based on the code of chemical environments and molecular topological index A x . The third approach, i.e. the Tanimoto coefficient, is also based on the code of chemical environments, but not to use the topological index. Five nearest neighbors for each probe compound using these three molecular similarity methods were determined and taken from the database of 7309 structures. The results indicate that the scheme of the chemical environment code and the method for similarity measure of intermolecules suggested in this study are reasonable.