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

ABSTRACT: 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 perfor

SUBMITTER: Han M 

PROVIDER: S-EPMC9227411 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature