ATS drugs molecular structure representation using refined 3D geometric moment invariants
Result 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.
Keywords
3D moment invariantsGeometric moment invariantsATS drugsMolecular similarityMolecular descriptors
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
ATS drugs molecular structure representation using refined 3D geometric moment invariants
Original language 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.
Czech name
—
Czech description
—
Classification
Type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Result continuities
Project
GA15-16928S: Invariants and adaptive representations of digital images
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Mathematical Chemistry
ISSN
0259-9791
e-ISSN
—
Volume of the periodical
55
Issue of the periodical within the volume
10
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
13
Pages from-to
1951-1963
UT code for WoS article
000412464900007
EID of the result in the Scopus database
2-s2.0-85025088271
Basic information
Result type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
OECD FORD
Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Year of implementation
2017