Artificial neural network designed to identify NBOMe hallucinogens based on molecular descriptors

  • Steluţa Gosav “Dunarea de Jos“ University of Galati
  • Adelina Ion “Dunarea de Jos“ University of Galati
  • Mirela Praisler “Dunarea de Jos“ University of Galati
DOI: https://doi.org/10.35219/ann-ugal-math-phys-mec.2018.1.05
Keywords: NBOMe hallucinogens, molecular descriptors, ANN

Abstract

In the last few years there has been a rapid increase in the availability and recreational use of synthetic hallucinogens. One novel group of toxic phenethylamine derivatives, referred to as NBOMe, has recently gained prominence. The goal of this study was to develop an Artificial Neural Network (ANN) able to classify NBOMe hallucinogens based on their molecular descriptors. The database consists of 161 compounds representing drugs of abuse (NBOMe hallucinogens, sympathomimetic amines, narcotics and other potent analgesics), precursors, or derivatized counterparts. The molecular structures of all the compounds included in the database have been first optimized and then the molecular descriptors have been determined by using the Dragon 5.5. software. The validation has been performed by using all the available samples and the leave-one-out algorithm. The efficiency with which the ANN system identifies the class identity of an unknown sample was evaluated by calculating several figures of merit.

Author Biographies

Steluţa Gosav, “Dunarea de Jos“ University of Galati

Faculty of Science and Environment,”Dunărea de Jos” University of Galati, Romania

Adelina Ion, “Dunarea de Jos“ University of Galati

Faculty of Science and Environment,”Dunărea de Jos” University of Galati, Romania

Mirela Praisler, “Dunarea de Jos“ University of Galati

Faculty of Science and Environment,”Dunărea de Jos” University of Galati, Romania

Published
2018-06-10
How to Cite
Gosav, S., Ion, A. and Praisler, M. (2018) “Artificial neural network designed to identify NBOMe hallucinogens based on molecular descriptors”, Analele Universității ”Dunărea de Jos” din Galați. Fascicula II, Matematică, fizică, mecanică teoretică / Annals of the ”Dunarea de Jos” University of Galati. Fascicle II, Mathematics, Physics, Theoretical Mechanics, 41(1), pp. 33-39. doi: https://doi.org/10.35219/ann-ugal-math-phys-mec.2018.1.05.
Issue
Vol 41 No 1 (2018)
Section
Articles

Most read articles by the same author(s)

Obs.: This plugin requires at least one statistics/report plugin to be enabled. If your statistics plugins provide more than one metric then please also select a main metric on the admin's site settings page and/or on the journal manager's settings pages.