AddictedChem: A Data-Driven Integrated Platform for New Psychoactive Substance Identification

The mechanisms underlying drug addiction remain nebulous. Furthermore, new psychoactive substances (NPS) are being developed to circumvent legal control; hence, rapid NPS identification is urgently needed. Here, we present the construction of the comprehensive database of controlled substances, Addi...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2022-06, Vol.27 (12), p.3931
Main Authors: Han, Mengying, Liu, Sheng, Zhang, Dachuan, Zhang, Rui, Liu, Dongliang, Xing, Huadong, Sun, Dandan, Gong, Linlin, Cai, Pengli, Tu, Weizhong, Chen, Junni, Hu, Qian-Nan
Format: Article
Language:English
Subjects:
Controlled substances
Dopamine
Drug addiction
Fentanyl
Hydrocarbons
machine learning
Metabolism
Narcotics
new psychoactive substance
prediction
Prediction models
Psychotropic drugs
Toxicity
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Summary:The mechanisms underlying drug addiction remain nebulous. Furthermore, new psychoactive substances (NPS) are being developed to circumvent legal control; hence, rapid NPS identification is urgently needed. Here, we present the construction of the comprehensive database of controlled substances, AddictedChem. This database integrates the following information on controlled substances from the US Drug Enforcement Administration: physical and chemical characteristics; classified literature by Medical Subject Headings terms and target binding data; absorption, distribution, metabolism, excretion, and toxicity; and related genes, pathways, and bioassays. We created 29 predictive models for NPS identification using five machine learning algorithms and seven molecular descriptors. The best performing models achieved a balanced accuracy (BA) of 0.940 with an area under the curve (AUC) of 0.986 for the test set and a BA of 0.919 and an AUC of 0.968 for the external validation set, which were subsequently used to identify potential NPS with a consensus strategy. Concurrently, a chemical space that included the properties of vectorised addictive compounds was constructed and integrated with AddictedChem, illustrating the principle of diversely existing NPS from a macro perspective. Based on these potential applications, AddictedChem could be considered a highly promising tool for NPS identification and evaluation.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27123931