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Page 1
Skin sensitization quantitative QSAR models based on mechanistic structural alerts.
Toxicology. 2022 Feb 28;468:153111. doi: 10.1016/j.tox.2022.153111. Epub 2022 Jan 29.
Toxicology. 2022.
PMID: 35093427
Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity.
Caballero-Alfonso AY, Cruz-Monteagudo M, Tejera E, Benfenati E, Borges F, Cordeiro MNDS, Armijos-Jaramillo V, Perez-Castillo Y.
Caballero-Alfonso AY, et al.
Curr Top Med Chem. 2019;19(11):957-969. doi: 10.2174/1568026619666190510100313.
Curr Top Med Chem. 2019.
PMID: 31074369
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A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity.
Caballero Alfonso AY, Chayawan C, Gadaleta D, Roncaglioni A, Benfenati E.
Caballero Alfonso AY, et al.
Molecules. 2023 Feb 15;28(4):1832. doi: 10.3390/molecules28041832.
Molecules. 2023.
PMID: 36838826
Free PMC article.
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Exploration of structural requirements for azole chemicals towards human aromatase CYP19A1 activity: Classification modeling, structure-activity relationships and read-across study.
Caballero Alfonso AY, Mora Lagares L, Novic M, Benfenati E, Kumar A, Chayawan.
Caballero Alfonso AY, et al.
Toxicol In Vitro. 2022 Jun;81:105332. doi: 10.1016/j.tiv.2022.105332. Epub 2022 Feb 15.
Toxicol In Vitro. 2022.
PMID: 35176449
Free article.
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Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies.
Mora Lagares L, Minovski N, Caballero Alfonso AY, Benfenati E, Wellens S, Culot M, Gosselet F, Novič M.
Mora Lagares L, et al.
Int J Mol Sci. 2020 Jun 5;21(11):4058. doi: 10.3390/ijms21114058.
Int J Mol Sci. 2020.
PMID: 32517082
Free PMC article.
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Towards an Understanding of the Mode of Action of Human Aromatase Activity for Azoles through Quantum Chemical Descriptors-Based Regression and Structure Activity Relationship Modeling Analysis.
Chayawan C, Toma C, Benfenati E, Caballero Alfonso AY.
Chayawan C, et al. Among authors: caballero alfonso ay.
Molecules. 2020 Feb 8;25(3):739. doi: 10.3390/molecules25030739.
Molecules. 2020.
PMID: 32046297
Free PMC article.
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