Mostrando 10 resultados de: 29
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Chemometrics and Intelligent Laboratory Systems(4)
Journal of Molecular Graphics and Modelling(3)
Bioorganic and Medicinal Chemistry(2)
European Journal of Medicinal Chemistry(2)
Molecular Informatics(2)
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Farmacología y terapéutica(13)
Química orgánica(9)
Química analítica(8)
Química física(7)
Fisiología humana(5)
A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases
ArticleAbstract: Selective inhibitors of target serine proteinases have a potential therapeutic role for the treatmenPalabras claves:1,2,5-Thiadiazolidin-3-one 1,1-dioxide, Flexible descriptors, molecular dynamics, QSAR Theory, serine proteasesAutores:Caram J.A., Castro E.A., Fernandez F.M., García J., Mirífico M.V., Pablo R. Duchowicz, Rozas M.F.Fuentes:scopusA multivariate QSAR study on the anticonvulsant activity of acetamido-N-benzylacetamide derivatives. Influence of different molecular descriptors
ArticleAbstract: A quantitative structure activity relationship analysis was applied to a library of 51 benzylacetamiPalabras claves:Autores:Castro E.A., Estrada M.R., Martinez J.C.G., Pablo R. DuchowiczFuentes:scopusConformation-independent QSAR on c-Src tyrosine kinase inhibitors
ArticleAbstract: The main idea of this work was to find pbkp_redictive quantitative structure-activity relationshipsPalabras claves:C-Src tyrosine kinase, Multivariable linear regression analysis, Pyrrolo-pyrimidine derivatives, QSAR Theory, Structural descriptorsAutores:Castro E.A., Comelli N.C., Kolacz M., Ortiz E.V., Pablo R. Duchowicz, Toropov A.A., Toropova A.P.Fuentes:scopusApplications of quantitative structure-relative sweetness relationships in food chemistry
Book PartAbstract: This chapter reviews multicriteria quantitative structure-relative sweetness relationships (QSRSR) aPalabras claves:Molecular descriptors, QSAR/QSPR Theory, Relative sweetness, sucrose, SweetenersAutores:Cristian Rojas Villa, Pablo R. Duchowicz, Piercosimo Tripaldi, Pis Diez R., Rojas C.Fuentes:googlescopusAmino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
ArticleAbstract: Quantitative structure-property relationships (QSPRs) were applied to the aminograms obtained by HPLPalabras claves:Aminograms, quantitative structure-property relationships, Replacement method, WinesAutores:Castro E.A., Giraudo M.A., Pablo R. Duchowicz, Pomilio A.B.Fuentes:scopusAmino acid profiles and quantitative structure-property relationships for malts and beers
ArticleAbstract: Experimental amino acid concentrations of blonde and black commercial beers, brewed in Argentina, asPalabras claves:Aminograms, Blonde and black beers, Malts, Multi-variable Linear Regression, quantitative structure-property relationships, Replacement methodAutores:Castro E.A., Giraudo M.A., Pablo R. Duchowicz, Pomilio A.B.Fuentes:scopusAn Integrated drug development approach applying topological descriptors
ArticleAbstract: We describe the opportunities posed by computer-assisted drug design in the light of two aspects ofPalabras claves:ADMET filters, Classifiers, drug repurposing, Linear models, QSAR, Replacement method, Topological descriptors, Virtual ScreeningAutores:Bellera C.L., Bruno-Blanch L.E., Castro E.A., Di Ianni M., Pablo R. Duchowicz, Talevi A.Fuentes:scopusExploring 3-arylquinoxaline-2-carbonitrile 1,4-di-N-oxides activities against neglected diseases with QSAR
ArticleAbstract: This work reveals our efforts to continue identifying new active compounds against neglected diseasePalabras claves:Antimycobacterial, Antiplasmodial, MALARIA, Multivariable Linear Regression, Neglected diseases, Quantitative structure-activity relationships, Quinoxaline oxides, TuberculosisAutores:Castro E.A., Monge A., Ortiz E.V., Pablo R. Duchowicz, Vicente E.Fuentes:scopusEnsemble learning application to discover new trypanothione synthetase inhibitors
ArticleAbstract: Trypanosomatid-caused diseases are among the neglected infectious diseases with the highest diseasePalabras claves:Chagas disease, ensemble learning, Machine learning, QSAR, TRYPANOSOMA CRUZI, Trypanothione synthetaseAutores:Alice J.I., Bellera C.L., Benítez D., Comini M.A., Pablo R. Duchowicz, Talevi A.Fuentes:scopusNew hybrid genetic based support vector regression as QSAR approach for analyzing flavonoids-GABA(A) complexes
ArticleAbstract: Several studies were conducted in past years which used the evolutionary process of Genetic AlgorithPalabras claves:Autores:Castro E.A., Fernandez F.M., Goodarzi M., Pablo R. Duchowicz, Wu C.H.Fuentes:scopus