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Computational evaluation of endocrine activity of biocidal active substancesStanojević, Mark, 1979- ; Vračko, Marjan ; Sollner Dolenc, MarijaExposure to endocrine disrupting chemicals is an important public health concern although only a few endocrine disruption chemicals have been identified so far. To speed up their identification, in ... silico toxicological models appear to be the most appropriate, since the potential endocrine disruption of a large number of compounds can be estimated in a short time. In this study three in silico models (Endocrine disruptome software, VirtualToxLab and COSMOS KNIME) have been used. In silico predictions of the endocrine disruption potential of biocidal active substances have been made and predictions then compared with the available in vitro experimental binding affinities to androgen, estrogen, glucocorticoid and thyroid receptors. The chosen models had similar accuracies (around 60 %), while differences were shown between the models in specificity and sensitivity. VirtualToxLab was the most balanced model. Additionally, three combined models were prepared and evaluated. As expected, the majority rule approach model was more accurate and balanced. However, the positive consensus rule model, that improved the specificity of predictions (%80 % for all studied nuclear receptors) was more applicable. This reduction of false positive predictions is especially useful in the search for positive (active) compounds. On the other hand, the novel negative consensus rule model improved the specificity of prediction (%80 % for all studied nuclear receptors), giving good predictions of negative (inactive) compounds that can be excluded from further testing. The results obtained by these combined models have great added value, since they can significantly reduce further experimental testing.Vir: Chemosphere. - ISSN 0045-6535 (vol. 267, 2021, str. 1-8)Vrsta gradiva - članek, sestavni del ; neleposlovje za odrasleLeto - 2021Jezik - angleškiCOBISS.SI-ID - 42428163
Avtor
Stanojević, Mark, 1979- |
Vračko, Marjan |
Sollner Dolenc, Marija
Teme
Farmacevtska kemija |
Endokrinologija |
metode in silico |
molekularno dokiranje |
kvantitativni odnos struktura - dejavnost |
endokrina disrupcija |
in silico methods |
endocrine disruption |
biocidesnuclear receptors |
molecular docking |
QSAR
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Avtor | Stanojević, Mark, 1979- ; Vračko, Marjan ; Sollner Dolenc, Marija |
Naslov | Computational evaluation of endocrine activity of biocidal active substances |
Datum objave | |
COBISS.SI-ID | 42428163 |
Verzija objave v repozitoriju | Založnikova različica |
Licenca objave v repozitoriju | Creative Commons Priznanje avtorstva 4.0 Mednarodna |
Embargo | Takojšnja javna objava |
Projekti, iz katerih je bila financirana objava
Naziv | Akronim | Številka projekta | Financer |
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Farmacevtska kemija: načrtovanje, sinteza in vrednotenje učinkovin | P1-0208-2015 |
Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije |
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Dostop do baze podatkov JCR je dovoljen samo uporabnikom iz Slovenije. Vaš trenutni IP-naslov ni na seznamu dovoljenih za dostop, zato je potrebna avtentikacija z ustreznim računom AAI.
Leto | Faktor vpliva | Izdaja | Kategorija | Razvrstitev | ||||
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JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
Baze podatkov, v katerih je revija indeksirana
Ime baze podatkov | Področje | Leto |
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Povezave do osebnih bibliografij avtorjev | Povezave do podatkov o raziskovalcih v sistemu SICRIS |
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Stanojević, Mark, 1979- | 29324 |
Vračko, Marjan | 15991 |
Sollner Dolenc, Marija | 08519 |
Vir: Osebne bibliografije
in: SICRIS
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