Details

Autor(en) / Beteiligte

• Bărbulescu, Alina
• Barbeș, Lucica
• Dumitriu, Cristian-Ştefan
• Arida, Hassan
• Hassan Arida

Titel

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.