A QSRR Modeling of Hazardous Psychoactive Designer Drugs Using GA-PlS and L-M ANN

Hamzeh Karimi,Abbas Farmany,Hadi Noorizadeh

doi:10.5402/2012/838432

Abstract

The hazardous psychoactive designer drugs are compounds in which part of the molecular structure of a stimulant or narcotic has been modified. A quantitative structure-retention relationship (QSRR) study based on a Levenberg-Marquardt artificial neural network (L-M ANN) was carried out for the prediction of the capacity factor (k′) of hazardous psychoactive designer drugs that contain Tryptamine, Phenylethylamine and Piperazine. The genetic algorithm-partial least squares (GA-PLS) method was used as a variable selection tool. A PLS method was used to select the best descriptors and the selected descriptors were used as input neurons in neural network model. For choosing the best predictive model from among comparable models, square correlation coefficient (R2) for the whole set is suggested to be a good criterion. Finally, to improve the results, structure-retention relationships were followed by nonlinear approach using artificial neural networks and consequently better results were obtained. Also this demonstrates the advantages of L-M ANN. This is the first research on the QSRR of the designer drugs using the GA-PLS and L-M ANN.

Highlights

Designer drugs are a particular class of synthetic drugs most often associated with underground youth dance parties called raves, wherein participants listen to techno music and experiment with psychoactive substances
Inspection of the results reveals a higher R2 and lowers other values parameter for the training, test and prediction sets compared with their counterparts for genetic algorithm-partial least squares (GA-partial least squares (PLSs))
The genetic algorithms (GAs)-PLS and Levenberg-Marquardt artificial neural network (L-M artificial neural network (ANN)) modeling were applied for the prediction of the capacity factor of hazardous psychoactive designer drugs

Summary

Introduction

Designer drugs (sometimes referred to as club drugs) are a particular class of synthetic drugs most often associated with underground youth dance parties called raves, wherein participants listen to techno music and experiment with psychoactive substances. These drugs have been created by changing the molecular structure of other existing drugs, to create something new with similar pharmacological effects, the name designer drug. Amateur chemists known as cookers, designer drugs can be injected, smoked, snorted, or ingested. These synthetic drugs can be obtained on the street or on the Internet

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