Representing ATS Drugs Molecular Structure Using 3D Orthogonal Fourier–Mellin Moments

Abstract

The campaign against drug abuse is fought by all countries, most notably on ATS drugs. The identification process of ATS drugs depends heavily on its molecular structure. However, the process becomes more unreliable due to the introduction of new, sophisticated, and increasingly complex ATS molecular structures. Therefore, distinctive features of ATS drug molecular structure need to be accurately obtained. This paper formulates a novel 3D orthogonal Fourier–Mellin moments-based molecular descriptor to represent the drug molecular structure. The performance of the proposed technique was analyzed using drug chemical structures obtained from UNODC for the ATS drugs, while non-ATS drugs are obtained randomly from ChemSpider database. The evaluation shows the proposed technique is qualified to be further explored and adapted in the future works to be fully compatible with ATS drug identification domain.