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Chemometrics and Cheminformatics in Aquatic Toxicology(1)
Chemosphere(1)
European Journal of Medicinal Chemistry(1)
International Journal of Molecular Sciences(1)
Proteins: Structure, Function and Bioinformatics(1)
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scopus(5)
Identification 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: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: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:scopusPredictive 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: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:scopus