Počet záznamů: 1

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

SYSNO ASEP	0479217
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	ATS drugs molecular structure representation using refined 3D geometric moment invariants
Tvůrce(i)	Pratama, S. F. (MY) Muda, A. K. (MY) Choo, J. H. (MY) Flusser, Jan (UTIA-B)_{RID, ORCID} Abraham, A. (US)
Celkový počet autorů	5
Zdroj.dok.	Journal of Mathematical Chemistry - ISSN 0259-9791 Roč. 55, č. 10 (2017), s. 1951-1963
Poč.str.	13 s.
Forma vydání	Tištěná - P
Jazyk dok.	eng - angličtina
Země vyd.	NL - Nizozemsko
Klíč. slova	3D moment invariants ; Geometric moment invariants ; ATS drugs ; Molecular similarity ; Molecular descriptors
Vědní obor RIV	JD - Využití počítačů, robotika a její aplikace
Obor OECD	Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
CEP	GA15-16928S GA ČR - Grantová agentura ČR
Institucionální podpora	UTIA-B - RVO:67985556
UT WOS	000412464900007
EID SCOPUS	85025088271
DOI	10.1007/s10910-017-0775-3
Anotace	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.
Pracoviště	Ústav teorie informace a automatizace
Kontakt	Markéta Votavová, votavova@utia.cas.cz, Tel.: 266 052 201.
Rok sběru	2018

Počet záznamů: 1