• Something wrong with this record ?

QSAR-analiz ostroĭ toksichnosti organicheskikh soedineniĭ pri peroral'nom vvedenii mysham [QSAR investigation of acute toxicity of organic compounds during oral administration to mice]

OV. Tinkov, VY. Grigorev, PG. Polishchuk, AV. Yarkov, OA. Raevsky,

. 2019 ; 65 (2) : 123-132. [pub] -

Language Russian Country Russia (Federation)

Document type Journal Article

Persistent link   https://www.medvik.cz/link/bmc19034656

The effect of the structure of organic compounds on the acute toxicity upon oral injection in mice was studied using 2D simplex representation of the molecular structure and Random forest (RF) methods. Satisfactory quantitative structure-activity relationship (QSAR) models were constructed (R2 test = 0,61-0,62). The interpretation of the obtained QSAR models was carried out. The contributions of known toxicophores with established mechanisms of action were calculated in order to confirm the ability of the interpretation approach to correctly rank them relative to other structural fragments. The influence of the molecular surroundings of some toxicophores was analyzed. We analyzed the contributions of other highly ranked fragments from the list of common functional groups and ring systems in order to find new potential toxicophores. The on-line version of the expert system "OCHEM" (https://ochem.eu) and Arithmetic Mean Toxicity (AMT) approach were used for a comparative QSAR study.

QSAR investigation of acute toxicity of organic compounds during oral administration to mice

References provided by Crossref.org

000      
00000naa a2200000 a 4500
001      
bmc19034656
003      
CZ-PrNML
005      
20191029082832.0
007      
ta
008      
191007s2019 ru f 000 0|rus||
009      
AR
024    7_
$a 10.18097/PBMC20196502123 $2 doi
035    __
$a (PubMed)30950817
040    __
$a ABA008 $b cze $d ABA008 $e AACR2
041    0_
$a rus
044    __
$a ru
100    1_
$a Tinkov, O V $u Military Institute of the Ministry of Defense, Tiraspol, Moldova.
245    10
$a QSAR-analiz ostroĭ toksichnosti organicheskikh soedineniĭ pri peroral'nom vvedenii mysham / $c OV. Tinkov, VY. Grigorev, PG. Polishchuk, AV. Yarkov, OA. Raevsky,
246    31
$a [QSAR investigation of acute toxicity of organic compounds during oral administration to mice].
520    9_
$a The effect of the structure of organic compounds on the acute toxicity upon oral injection in mice was studied using 2D simplex representation of the molecular structure and Random forest (RF) methods. Satisfactory quantitative structure-activity relationship (QSAR) models were constructed (R2 test = 0,61-0,62). The interpretation of the obtained QSAR models was carried out. The contributions of known toxicophores with established mechanisms of action were calculated in order to confirm the ability of the interpretation approach to correctly rank them relative to other structural fragments. The influence of the molecular surroundings of some toxicophores was analyzed. We analyzed the contributions of other highly ranked fragments from the list of common functional groups and ring systems in order to find new potential toxicophores. The on-line version of the expert system "OCHEM" (https://ochem.eu) and Arithmetic Mean Toxicity (AMT) approach were used for a comparative QSAR study.
650    _2
$a aplikace orální $7 D000284
650    _2
$a zvířata $7 D000818
650    _2
$a myši $7 D051379
650    _2
$a molekulární modely $7 D008958
650    _2
$a molekulární struktura $7 D015394
650    _2
$a organické látky $x toxicita $7 D009930
650    12
$a kvantitativní vztahy mezi strukturou a aktivitou $7 D021281
650    12
$a testy akutní toxicity $7 D023382
655    _2
$a časopisecké články $7 D016428
700    1_
$a Grigorev, V Yu $u Institute of Physiologically Active Compounds, Russian Academy of Sciences, Chernogolovka, Russia.
700    1_
$a Polishchuk, P G $u Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacký University, Olomouc, Czech Republic.
700    1_
$a Yarkov, A V $u Institute of Physiologically Active Compounds, Russian Academy of Sciences, Chernogolovka, Russia.
700    1_
$a Raevsky, O A $u Institute of Physiologically Active Compounds, Russian Academy of Sciences, Chernogolovka, Russia.
773    0_
$w MED00200563 $t Biomedicinskaja chimija $x 2310-6972 $g Roč. 65, č. 2 (2019), s. 123-132
856    41
$u https://pubmed.ncbi.nlm.nih.gov/30950817 $y Pubmed
910    __
$a ABA008 $b sig $c sign $y a $z 0
990    __
$a 20191007 $b ABA008
991    __
$a 20191029083311 $b ABA008
999    __
$a ok $b bmc $g 1451316 $s 1073206
BAS    __
$a 3
BAS    __
$a PreBMC
BMC    __
$a 2019 $b 65 $c 2 $d 123-132 $e - $i 2310-6972 $m Biomedicinskaja chimija $n Biomed Khim $x MED00200563
LZP    __
$a Pubmed-20191007

Find record

Citation metrics

Archiving options