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Conformation-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:scopusConformation-independent quantitative structure-property relationships study on water solubility of pesticides
ArticleAbstract: Water solubility is a key physicochemical parameter in pesticide control and regulation, although soPalabras claves:CORAL software, Molecular descriptors, PESTICIDES, quantitative structure-property relationships, Water solubilityAutores:Aranda J.F., Bacelo D.E., Cristian Rojas Villa, Fioressi S.E., Pablo R. Duchowicz, Rojas C.Fuentes:googlescopusThe conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants
ArticleAbstract: In advanced water treatment processes, the degradation efficiency of contaminants depends on the reaPalabras claves:Molecular descriptors, quantitative structure-property relationships, Reaction rate constant, Replacement method, Water micropollutantAutores:Bacelo D.E., Bennardi D.O., Fioressi S.E., Ortiz E.V., Pablo R. DuchowiczFuentes:scopusQSAR on antiproliferative naphthoquinones based on a conformation- independent approach
ArticleAbstract: The antiproliferative activities of a series of 36 naphthoquinone derivatives were subjected to a QuPalabras claves:Cáncer, Molecular descriptors, Multivariable Linear Regression, Naphthoquinone derivative, QSAR TheoryAutores:Bacelo D.E., Bennardi D.O., Bonifazi E.L., Burton G., Misico R.I., Pablo R. Duchowicz, Padrón J.M., Rios-Luci C.Fuentes:scopusQSAR predictions on antichagas fenarimols
ArticleAbstract: A useful QSAR model was developed to predict the antichagas activity for 760 fenarimol analogues obtPalabras claves:Chagas disease, Fenarimol compounds, Molecular descriptors, Quantitative structure-activity relationshipsAutores:Bacelo D.E., Fioressi S.E., Pablo R. DuchowiczFuentes:scopusQSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors
ArticleAbstract: The inhibitory HIV reverse transcriptase activity of 172 non-nucleoside indoyl aryl sulfones and sulPalabras claves:CORAL, HIV reverse transcriptase inhibitors, Indoyl aryl sulfides and sulfones, PaDEL, QSARAutores:Bacelo D.E., Fioressi S.E., Ibezim N.E., Pablo R. Duchowicz, Palermo V., Romanelli G.P.Fuentes:scopusQSAR study of human epidermal growth factor receptor (EGFR) inhibitors: conformation-independent models
ArticleAbstract: Many compounds have been proposed and tested as human epidermal growth factor receptor (EGFR) inhibiPalabras claves:Cáncer, drug design, eGFR, HER1, QSAR, Tyrosine kinase proteinAutores:Bacelo D.E., Fioressi S.E., Pablo R. DuchowiczFuentes:scopusReplacement Orthogonal Wavelengths Selection as a new method for multivariate calibration in spectroscopy
ArticleAbstract: Wavelength selection is a critical step in multivariate calibration. Variable selection methods arePalabras claves:FCAM-PLS, near-infrared spectroscopy, Orthogonalization, Replacement method, ROWS-MLRAutores:Bacelo D.E., Fioressi S.E., Goodarzi M., Pablo R. DuchowiczFuentes:scopusPrediction of the aqueous solubility of diverse compounds by 2D-QSPR
ArticleAbstract: Non conformational QSPR models were built for the aqueous solubility (mol/L) at 25 °C of 5610 structPalabras claves:Aqueous solubility, Conformation-independent molecular descriptors, Linear regression models, quantitative structure-property relationshipsAutores:Aranda J.F., Bacelo D.E., Fioressi S.E., Pablo R. DuchowiczFuentes:scopusPredicting the bioconcentration factor through a conformation-independent QSPR study
ArticleAbstract: The ANTARES dataset is a large collection of known and verified experimental bioconcentration factorPalabras claves:Bioconcentration factor (BCF), Molecular descriptors, PESTICIDES, quantitative structure-property relationships, Replacement methodAutores:Aranda J.F., Bacelo D.E., Castro E.A., Leguizamón Aparicio M.S., Ocsachoque M.A., Pablo R. DuchowiczFuentes:scopus