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Computer-Aided Classification of New Psychoactive Substances
Ist Teil von
Journal of chemistry, 2021, Vol.2021, p.1-11
Ort / Verlag
New York: Hindawi
Erscheinungsjahr
2021
Quelle
Free E-Journal (出版社公開部分のみ)
Beschreibungen/Notizen
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.