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Bioorganic and Medicinal Chemistry(3)
European Journal of Medicinal Chemistry(2)
Bioorganic and Medicinal Chemistry Letters(1)
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Farmacología y terapéutica(16)
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Computer-aided linear modeling employing QSAR for drug discovery
ReviewAbstract: Quantitative structure-activity relationship (QSAR) is a computational process that relates the chemPalabras claves:biological activity, Computer software, pbkp_rediction, QSARAutores:Brown S.A., Castro E.A., Ibezim E.C., Ibezim N.E., Mullen L.M.A., Onyishi I.V., Pablo R. DuchowiczFuentes:scopusAnti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2- carbonitrile di-N-oxides
ArticleAbstract: In a continuing effort to identify new active compounds for combating Chagas disease and other neglePalabras claves:Anti-trypanosomal, Chagas disease, Multivariable Linear Regression, QSAR, Quinoxaline N-oxide, Replacement methodAutores:Benítez D., Castro E.A., Cerecetto H., González M., Monge A., Pablo R. Duchowicz, Vicente E.Fuentes:scopusAnticonvulsant activity of ringed enaminones: A QSAR study
ArticleAbstract: The formalism of the QSAR Theory is employed to establish mathematical relationships that link the mPalabras claves:ab initio calculations, ED 50, Enaminones, Epilepsy, Linear free energy relationships, Molecular descriptors, QSAR TheoryAutores:Castro E.A., Estrada M.R., Martinez J.C.G., Pablo R. Duchowicz, Zamarbide G.N.Fuentes:scopusA 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:scopusConformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
ArticleAbstract: Inhibition of HER2 (human epidermal growth factor receptor 2) expression and function is required inPalabras claves:Cáncer, HER2, QSAR, Tyrosine kinase proteinAutores:Bacelo D.E., Castro E.A., Fioressi S.E., Ibezim N.E., Pablo R. Duchowicz, Wróbel K.Fuentes:scopusQSAR analysis for heterocyclic antifungals
ArticleAbstract: We perform linear regression analyses on 1202 numerical descriptors that encode the various aspectsPalabras claves:Antifungal potency, Molecular descriptors, QSAR Theory, Replacement methodAutores:Caballero J., Castro E.A., Fernández M., Pablo R. Duchowicz, Vitale M.G.Fuentes:scopusQSAR applications during last decade on inhibitors of acetylcholinesterase in Alzheimer's disease
ArticleAbstract: This article reviews multi-criteria QSAR applications on Acetylcholinesterase inhibitors as palliatiPalabras claves:Acetylcholinesterase, Alzheimer's disease, CoMFA, CoMSIA, Medicinal chemistry, Molecular descriptors, QSAR TheoryAutores:Castro E.A., Mercader A.G., Pablo R. Duchowicz, Wong K.Y.Fuentes:scopusQSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase
ArticleAbstract: By means of QSAR algorithms we model the potency pIC90 [mM] of 154 non-nucleoside reverse transcriptPalabras claves:Anti-HIV potency, Molecular descriptors, QSPR-QSAR, Reverse transcriptase inhibitorAutores:Caballero J., Castro E.A., Fernandez F.M., Fernández M., Pablo R. DuchowiczFuentes:scopusQSAR modeling of the interaction of flavonoids with GABA(A) receptor
ArticleAbstract: Experimentally assigned values to binding affinity constants of flavonoid ligands towards the benzodPalabras claves:Benzodiazepine receptor, Dragon molecular descriptors, Flavone derivative, Flunitrazepam, GABA(A), QSAR, Replacement methodAutores:Autino J.C., Bennardi D.O., Castro E.A., Pablo R. Duchowicz, Romanelli G.P., Vitale M.G.Fuentes:scopusQSAR models for thiophene and imidazopyridine derivatives inhibitors of the Polo-Like Kinase 1
ArticleAbstract: The inhibitory activity of 103 thiophene and 33 imidazopyridine derivatives against Polo-Like KinasePalabras claves:chemoinformatics, molecular modeling, Multivariate linear regression analysis, Polo-Like Kinase 1 (PLK1) inhibitors, Thiophene and imidazopyridines derivativesAutores:Castro E.A., Comelli N.C., Pablo R. DuchowiczFuentes:scopus