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Chemometrics and Cheminformatics in Aquatic Toxicology(1)
Chemosphere(1)
Environmental Toxicology and Pharmacology(1)
European Journal of Medicinal Chemistry(1)
International Journal of Molecular Sciences(1)
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Bioquímica(3)
Farmacología y terapéutica(3)
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Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review
ArticleAbstract: Scientific and consumer interest in healthy foods (also known as functional foods), nutraceuticals aPalabras claves:Cosmeceuticals, docking, Health foods, Machine learning, molecular dynamics, Nutraceuticals, QSARAutores:Carpio L.E., Gozalbes R., Sanz Y., Stephen Jones BarigyeFuentes:scopusAssessing the chemical-induced estrogenicity using in silico and in vitro methods
ArticleAbstract: Multiple substances are considered endocrine disrupting chemicals (EDCs). However, there is a signifPalabras claves:Endocrine disruptor, Estrogen receptor, Pbkp_redictive toxicology, Persistent organic pollutant, QSAR, Reporter gene assayAutores:Amber M., Connolly L., Gozalbes R., Jorge E.G., Stephen Jones BarigyeFuentes:scopusElucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective
ArticleAbstract: The aryl hydrocarbon receptor (AhR) plays an important role in several biological processes such asPalabras claves:AhR antagonist, CALUX, linear discriminant analysis, POP, QSAR, toxicophoreAutores:Doan T.Q., Giner R.M., Gozalbes R., Jorge E.G., Muller M., Scippo M.L., Stephen Jones BarigyeFuentes:scopusMachine Learning Approaches in Computational Toxicology Studies
Book PartAbstract: In the present world, the use of computational toxicity assessment techniques is highly encouraged aPalabras claves:classification, Clustering, computational toxicity, Decision Trees, deep learning, Dimensionality reduction, hierarchical clustering, K-Means, K-nearest neighbor, linear discriminant analysis, linear regression, logistic regression, Machine learning, Naïve Bayes, neural network, Principal Component Analysis, QSAR, random forest, regression, semi-supervised, Supervised, SUPPORT VECTOR MACHINES, unsupervisedAutores:Ambure P., Gozalbes R., Stephen Jones BarigyeFuentes:scopusIdentification of NLRP3<sup>PYD</sup> Homo-Oligomerization Inhibitors with Anti-Inflammatory Activity
ArticleAbstract: Inflammasomes are multiprotein complexes that represent critical elements of the inflammatory responPalabras claves:Inflammasome inhibitors, NLRP3, PYD, Pyroptosis, screening, Split-luciferaseAutores:Fernández-Pérez I., Ghafary S.M., Gozalbes R., Hosseinkhani S., Karami F., Lotfollahzadeh S., Nikkhah M., Orzáez M., Sancho M., Serrano-Candelas E., Soriano-Teruel P.M., Stephen Jones BarigyeFuentes:scopusPeptiDesCalculator: Software for computation of peptide descriptors. Definition, implementation and case studies for 9 bioactivity endpoints
ArticleAbstract: We present a novel Java-based program denominated PeptiDesCalculator for computing peptide descriptoPalabras claves:Antimicrobial, Machine learning, peptide, PeptiDesCalculatorAutores:Gómez-Ganau S., Gozalbes R., Serrano-Candelas E., Stephen Jones BarigyeFuentes:scopusPbkp_redictive modeling of aryl hydrocarbon receptor (AhR) agonism
ArticleAbstract: The aryl hydrocarbon receptor (AhR) plays a key role in the regulation of gene expression in metabolPalabras claves:Agonistic activity, Aryl hydrocarbon receptor, Benzothiazoles, Computational modeling, Coumarins, flavonoids, Polyphenols, QSAR, TriterpenesAutores:Giner R.M., Gozalbes R., Jorge E.G., Stephen Jones Barigye, Veitía Iyarreta M.Fuentes:scopusTargeting the aryl hydrocarbon receptor with a novel set of triarylmethanes
ArticleAbstract: The aryl hydrocarbon receptor (AhR) is a chemical sensor upregulating the transcription of responsivPalabras claves:Agonistic activity, Ah receptor, CYP1A1, transcription factor, TriarylmethaneAutores:Carpio L.E., Ferroud C., Giner R.M., Gozalbes R., Jorge E.G., Loones N., Rampal C., Stephen Jones Barigye, Veitía Iyarreta M.Fuentes:scopus