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

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 molecula...

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Main Authors: Draman @ Muda, Azah Kamilah, Pratama, Satrya Fajri, Choo, Yun Huoy, Flusser, Jan, Abraham, Ajith
Format: Article
Language:English
Published: Springer International Publishing 2017
Online Access:http://eprints.utem.edu.my/id/eprint/24822/2/2017%20-%20JOMC.PDF
http://eprints.utem.edu.my/id/eprint/24822/
https://link.springer.com/article/10.1007/s10910-017-0775-3
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spelling my.utem.eprints.248222023-08-16T15:37:53Z http://eprints.utem.edu.my/id/eprint/24822/ ATS drugs molecular structure representation using refined 3D geometric moment invariants Draman @ Muda, Azah Kamilah Pratama, Satrya Fajri Choo, Yun Huoy Flusser, Jan Abraham, Ajith 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. Springer International Publishing 2017-06 Article PeerReviewed text en http://eprints.utem.edu.my/id/eprint/24822/2/2017%20-%20JOMC.PDF Draman @ Muda, Azah Kamilah and Pratama, Satrya Fajri and Choo, Yun Huoy and Flusser, Jan and Abraham, Ajith (2017) ATS drugs molecular structure representation using refined 3D geometric moment invariants. Journal of Mathematical Chemistry, 55 (10). pp. 1951-1963. ISSN 0259-9791 https://link.springer.com/article/10.1007/s10910-017-0775-3 10.1007/s10910-017-0775-3
institution Universiti Teknikal Malaysia Melaka
building UTEM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknikal Malaysia Melaka
content_source UTEM Institutional Repository
url_provider http://eprints.utem.edu.my/
language English
description 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.
format Article
author Draman @ Muda, Azah Kamilah
Pratama, Satrya Fajri
Choo, Yun Huoy
Flusser, Jan
Abraham, Ajith
spellingShingle Draman @ Muda, Azah Kamilah
Pratama, Satrya Fajri
Choo, Yun Huoy
Flusser, Jan
Abraham, Ajith
ATS drugs molecular structure representation using refined 3D geometric moment invariants
author_facet Draman @ Muda, Azah Kamilah
Pratama, Satrya Fajri
Choo, Yun Huoy
Flusser, Jan
Abraham, Ajith
author_sort Draman @ Muda, Azah Kamilah
title ATS drugs molecular structure representation using refined 3D geometric moment invariants
title_short ATS drugs molecular structure representation using refined 3D geometric moment invariants
title_full ATS drugs molecular structure representation using refined 3D geometric moment invariants
title_fullStr ATS drugs molecular structure representation using refined 3D geometric moment invariants
title_full_unstemmed ATS drugs molecular structure representation using refined 3D geometric moment invariants
title_sort ats drugs molecular structure representation using refined 3d geometric moment invariants
publisher Springer International Publishing
publishDate 2017
url http://eprints.utem.edu.my/id/eprint/24822/2/2017%20-%20JOMC.PDF
http://eprints.utem.edu.my/id/eprint/24822/
https://link.springer.com/article/10.1007/s10910-017-0775-3
_version_ 1775626885059837952
score 13.211869

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