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In Silico Prediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach

In this work, a dataset of more than 200 nitroaromatic compounds is used to develop Quantitative Structure–Activity Relationship (QSAR) models for the estimation of in vivo toxicity based on 50% lethal dose to rats (LD(50)). An initial set of 4885 molecular descriptors was generated and applied to b...

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Detalles Bibliográficos
Autores principales:	Daghighi, Amirreza, Casanola-Martin, Gerardo M., Timmerman, Troy, Milenković, Dejan, Lučić, Bono, Rasulev, Bakhtiyor
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9786026/ https://www.ncbi.nlm.nih.gov/pubmed/36548579 http://dx.doi.org/10.3390/toxics10120746

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