QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity
In: International Journal of Quantitative Structure-Property Relationships, Jg. 5 (2020), Heft 1
academicJournal
Zugriff:
Three kinds of drug toxicities are examined in this modeling analysis. These are: (i) toxicity of psychotropic drugs; (ii) cardiac toxicity; and (iii) drug carcinogenicity. Predictive models for the toxicity data are built up by the Monte Carlo technique. The simplified molecular input-line entry system (SMILES) is used for the representation of the molecular structure. Quantitative structure – activity relationships (QSAR) developed here are mathematical functions of corresponding SMILES. The index of ideality of correlation was tested as a tool to improve predictive potential of these models.
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QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity
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Autor/in / Beteiligte Person: | Toropova, Alla P. ; Toropov, Andrey A. ; Benfenati, Emilio |
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Zeitschrift: | International Journal of Quantitative Structure-Property Relationships, Jg. 5 (2020), Heft 1 |
Veröffentlichung: | 2020 |
Medientyp: | academicJournal |
ISSN: | 2379-7487 (print) ; 2379-7479 (print) |
DOI: | 10.4018/IJQSPR.2020010102 |
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