Chemoinformatic Consideration of Novel Psychoactive Substances: Compilation and Preliminary Analysis of a Categorised Dataset
Molecular Informatics January 17, 2019 James W. Firman, Samuel J. Belfield, George Chen et al.
A growing number of novel psychoactive substances (NPS) are entering circulation, yet their pharmacological profiles and risks are often unknown. To aid prediction of properties for uncharacterized analogues, a chemical inventory of 690 distinct NPS with defined structures was compiled from governmental and analytical reports, supplemented by 155 established psychoactive drugs of abuse (EPDA). Classification by molecular features, subjective effects, and pharmacological mechanisms identified over forty chemical groupings, seven effect categories, and six mechanisms. Co-occurrence of NPS and EPDA within classes was common, highlighting potential for chemical read-across and derivation of structural alerts.