Computer-Aided Classification of New Psychoactive Substances
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 o...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/4816970 |
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| _version_ | 1832566437122670592 |
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| author | Alina Bărbulescu Lucica Barbeș Cristian-Ştefan Dumitriu |
| author_facet | Alina Bărbulescu Lucica Barbeș Cristian-Ştefan Dumitriu |
| author_sort | Alina Bărbulescu |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-c27652b90d54482b8a6b9abede8fe701 |
| institution | Kabale University |
| issn | 2090-9071 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-c27652b90d54482b8a6b9abede8fe7012025-02-03T01:04:12ZengWileyJournal of Chemistry2090-90712021-01-01202110.1155/2021/4816970Computer-Aided Classification of New Psychoactive SubstancesAlina Bărbulescu0Lucica Barbeș1Cristian-Ştefan Dumitriu2Transylvania University of BrașovOvidius University of ConstantaSC Utilnavorep SAThe 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.http://dx.doi.org/10.1155/2021/4816970 |
| spellingShingle | Alina Bărbulescu Lucica Barbeș Cristian-Ştefan Dumitriu Computer-Aided Classification of New Psychoactive Substances Journal of Chemistry |
| title | Computer-Aided Classification of New Psychoactive Substances |
| title_full | Computer-Aided Classification of New Psychoactive Substances |
| title_fullStr | Computer-Aided Classification of New Psychoactive Substances |
| title_full_unstemmed | Computer-Aided Classification of New Psychoactive Substances |
| title_short | Computer-Aided Classification of New Psychoactive Substances |
| title_sort | computer aided classification of new psychoactive substances |
| url | http://dx.doi.org/10.1155/2021/4816970 |
| work_keys_str_mv | AT alinabarbulescu computeraidedclassificationofnewpsychoactivesubstances AT lucicabarbes computeraidedclassificationofnewpsychoactivesubstances AT cristianstefandumitriu computeraidedclassificationofnewpsychoactivesubstances |