ANN expert system screening for illicit amphetamines using molecular descriptors

• Published in: Journal of molecular structure 2007-05, Vol.834, p.188-194
• Main Authors: Gosav, S., Praisler, M., Dorohoi, D.O.
• Format: Article
• Language: English
• Subjects: 3D-MoRSE descriptors; Amphetamines; Artificial neural networks; Constitutional descriptors; Drugs of abuse; Topological descriptors
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2006.12.059

The goal of this study was to develop and an artificial neural network (ANN) based on computed descriptors, which would be able to classify the molecular structures of potential illicit amphetamines and to derive their biological activity according to the similarity of their molecular structure with amphetamines of known toxicity. The system is necessary for testing new molecular structures for epidemiological, clinical, and forensic purposes. It was built using a database formed by 146 compounds representing drugs of abuse (mainly central stimulants, hallucinogens, sympathomimetic amines, narcotics and other potent analgesics), precursors, or derivatized counterparts. Their molecular structures were characterized by computing three types of descriptors: 38 constitutional descriptors (CDs), 69 topological descriptors (TDs) and 160 3D-MoRSE descriptors (3DDs). An ANN system was built for each category of variables. All three networks (CD-NN, TD-NN and 3DD-NN) were trained to distinguish between stimulant amphetamines, hallucinogenic amphetamines, and nonamphetamines. A selection of variables was performed when necessary. The efficiency with which each network identifies the class identity of an unknown sample was evaluated by calculating several figures of merit. The results of the comparative analysis are presented.