Chemoinformatic Consideration of Novel Psychoactive Substances

Back to news

Compilation and Preliminary Analysis of a Categorised Dataset

Recent years have seen the emergence into circulation of a growing array of novel psychoactive substances (NPS). Knowledge of the pharmacological profiles and risk liability of these compounds is typically very scarce. Development of chemoinformatic tools enabling prediction of properties within uncharacterised analogues has potential be of particular use. In order to facilitate this, compilation of a chemical inventory comprising known NPS is a necessity. Sourcing a variety of published governmental and analytical reports, a dataset composed of 690 distinct acknowledged NPS, complete with defined chemical structures, has been constructed. This is supplemented by a complementary series of 155 established psychoactive drugs of abuse (EPDA).

Classification was performed in accordance with their key molecular structural features, subjective effect profiles and pharmacological mechanisms of action. In excess of forty chemical groupings, spanning seven subjective effect categories and six broad mechanisms of pharmacological action, were identified. Co‐occurrence of NPS and EPDA within specific classes was common, showcasing inherent scope both for chemical read‐across and for the derivation of structural alerts.

Contribution by Dr Fabian P Steinmetz – Senior Toxicologist

 

Speak to a Delphic HSE Expert today

Latest Blog Articles

Delphic HSE Change in Executive Team

Tom Garner appointed as Managing Director Tom has immersed himself within the business international environment for the past 25 years. Ways of trade, exchange, profit and loss have always been areas that interest Tom. Due to his fascination in Business, Tom proceeded...

The CTPA welcomes Jay Ingram on board

Congratulations to Jay Ingram - Principal Toxicologist who has received approval to sit on the following CTPA UK industry-focussed committees. Toxicology Advisory Group – reporting to the Scientific Committee, this group provides expert advice on toxicological issues...

Loreley Dragon Boat Team

Delphic HSE are a main sponsor of Loreley Dragon Boat Team, which James Wakefield (Director, Asia Pacific) took over as the captain at the beginning of 2018. The team currently has around 60 active members, with roughly equal numbers of men and women. Although the...