文章基本信息

标题：Representing ATS Drugs Molecular Structure Using 3D Orthogonal Fourier–Mellin Moments
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作者：Satrya Fajri Pratama ; Noor Azilah Muda ; Fadzilah Salim 等
期刊名称：International Journal of Computer Information Systems and Industrial Management Applications
印刷版ISSN：2150-7988
电子版ISSN：2150-7988
出版年度：2017
卷号：9
页码：135-144
出版社：Machine Intelligence Research Labs (MIR Labs)
摘要：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.
关键词：3D moments; ATS drugs; drugs identification; orthogonal Fourier–Mellin moments; molecular similarity; molecular descriptors.