The enhancement scheme for the predictive ability of QSAR : A case of mutagenicity
Copyright © 2023 Elsevier Ltd. All rights reserved..
Mutagenicity is one of the most dangerous properties from the point of view of medicine and ecology. Experimental determination of mutagenicity remains a costly process, which makes it attractive to identify new hazardous compounds based on available experimental data through in silico methods or quantitative structure-activity relationships (QSAR). A system for constructing groups of random models is proposed for comparing various molecular features extracted from SMILES and graphs. For mutagenicity (mutagenicity values were expressed by the logarithm of the number of revertants per nanomole assayed by Salmonella typhimurium TA98-S9 microsomal preparation) models, the Morgan connectivity values are more informative than the comparison of quality for different rings in molecules. The resulting models were tested with the previously proposed model self-consistency system. The average determination coefficient for the validation set is 0.8737 ± 0.0312.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:91 |
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| Enthalten in: |
Toxicology in vitro : an international journal published in association with BIBRA - 91(2023) vom: 15. Sept., Seite 105629 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Toropova, Alla P [VerfasserIn] |
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| Links: |
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| Themen: |
CORAL software |
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| Anmerkungen: |
Date Completed 14.07.2023 Date Revised 18.07.2023 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1016/j.tiv.2023.105629 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| 520 | |a Copyright © 2023 Elsevier Ltd. All rights reserved. | ||
| 520 | |a Mutagenicity is one of the most dangerous properties from the point of view of medicine and ecology. Experimental determination of mutagenicity remains a costly process, which makes it attractive to identify new hazardous compounds based on available experimental data through in silico methods or quantitative structure-activity relationships (QSAR). A system for constructing groups of random models is proposed for comparing various molecular features extracted from SMILES and graphs. For mutagenicity (mutagenicity values were expressed by the logarithm of the number of revertants per nanomole assayed by Salmonella typhimurium TA98-S9 microsomal preparation) models, the Morgan connectivity values are more informative than the comparison of quality for different rings in molecules. The resulting models were tested with the previously proposed model self-consistency system. The average determination coefficient for the validation set is 0.8737 ± 0.0312 | ||
| 650 | 4 | |a Case Reports | |
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a CORAL software | |
| 650 | 4 | |a Correlation intensity index | |
| 650 | 4 | |a Index of ideality of correlation | |
| 650 | 4 | |a Mutagenicity (TA98) | |
| 650 | 4 | |a QSAR | |
| 650 | 4 | |a System of self-consistent models | |
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| 700 | 1 | |a Toropov, Andrey A |e verfasserin |4 aut | |
| 700 | 1 | |a Roncaglioni, Alessandra |e verfasserin |4 aut | |
| 700 | 1 | |a Benfenati, Emilio |e verfasserin |4 aut | |
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