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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985556%3A_____%2F17%3A00479217" target="_blank" >RIV/67985556:_____/17:00479217 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s10910-017-0775-3" target="_blank" >http://dx.doi.org/10.1007/s10910-017-0775-3</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10910-017-0775-3" target="_blank" >10.1007/s10910-017-0775-3</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Projekt

<a href="/cs/project/GA15-16928S" target="_blank" >GA15-16928S: Invarianty a adaptivní reprezentace digitálních obrazů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Mathematical Chemistry

ISSN

0259-9791

e-ISSN

—

Svazek periodika

55

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

13

Strana od-do

1951-1963

Kód UT WoS článku

000412464900007

EID výsledku v databázi Scopus

2-s2.0-85025088271