ATS drugs molecular structure representation using refined 3D geometric moment invariants

0479217 - ÚTIA 2018 RIV NL eng J - Journal Article
Pratama, S. F. - Muda, A. K. - Choo, J. H. - Flusser, Jan - Abraham, A.
ATS drugs molecular structure representation using refined 3D geometric moment invariants.
Journal of Mathematical Chemistry. Roč. 55, č. 10 (2017), s. 1951-1963. ISSN 0259-9791. E-ISSN 1572-8897
R&D Projects: GA ČR GA15-16928S
Institutional support: RVO:67985556
Keywords : 3D moment invariants * Geometric moment invariants * ATS drugs * Molecular similarity * Molecular descriptors
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 1.882, year: 2017
http://library.utia.cas.cz/separaty/2017/ZOI/flusser-0479217.pdf

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. In this paper, two variants of refined 3D geometric moment invariants for ATS drug molecular structure representation are discussed. This paper is also meant for comparing the performance of these two variants. The comparison was conducted using drug chemical structures obtained from Isomer Design’s PiHKaL.info database for the ATS drugs, while non-ATS drugs are obtained randomly from ChemSpider database. The assessment highlights the best technique which is suitable to be further explored and improved in the future studies so that it is wholly attuned with ATS drug molecular similarity search domain.
Permanent Link: http://hdl.handle.net/11104/0275489