Computer-Aided Classification of New Psychoactive Substances

Abstract

The appearance on the free market of synthetic cannabinoids raised the researchers' interest in establishing their molecular similarity by QSAR analysis. A rigorous criterion for classifying drugs is their chemical structure. Therefore, this article presents the structural similarity of two groups of drugs: benzoylindoles and phenylacetylindoles. Statistical analysis and clustering of the molecules are performed based on their numerical characteristics extracted using Cheminformatics methods. Their similarities/dissimilarities are emphasized using the dendrograms and heat map. The highest discrepancies are found in the phenylacetylindoles group.