3D Chebyshev–Fourier Moments as an ATS Molecular Structure Representation

Abstract

All countries are fighting the battle against substance addiction, most especially ATS drugs. The ATS drug’s molecular structure profoundly dictates their identification process. However, due to the advent of new, sophisticated, and increasingly complex ATS molecular structures, the method is becoming more unreliable. The distinctive features of the molecular structure of the ATS drug need, therefore, to be precisely obtained. This paper formulates a novel 3D Chebyshev–Fourier molecular descriptor to represent the drug’s molecular structure. The benchmarking of the proposed technique is using drug chemical structures obtained from the pihkal.info database for the ATS drugs. Non-ATS drugs, by comparison, are arbitrarily selected from the ChemSpider database. The assessment indicates that the technique is qualified to be further explored and modified to be entirely consistent with the ATS drug detection domain in future works.