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scopus(12)
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:scopusDifferent encoding alternatives for the pbkp_rediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
ArticleAbstract: The glass transition temperature, Tg, is one of the most important properties of amorphous polymers.Palabras claves:Computational techniques, computer modeling and simulation, Glass transitions, halogenated polymers, QSPRAutores:Bacelo D.E., Mercader A.G., Pablo R. DuchowiczFuentes:scopusEstudio qspr en indices de refraccion de polimeros mediante descriptores flexibles
OtherAbstract:Palabras claves:Autores:Bacelo D.E., Fioressi S.E., Pablo R. Duchowicz, Saavedra L.M., Toropov A.A., Toropova A.P.Fuentes: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 pbkp_redictions on antichagas fenarimols
ArticleAbstract: A useful QSAR model was developed to pbkp_redict the antichagas activity for 760 fenarimol analoguesPalabras 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:scopusQSPR study of the Henry's law constant for heterogeneous compounds
ArticleAbstract: We establish a Quantitative Structure-Property Relationships study on the Henry's law constant of 53Palabras claves:Henry's law constant, Molecular descriptors, PESTICIDES, quantitative structure-property relationships, Replacement methodAutores:Aranda J.F., Bacelo D.E., Fioressi S.E., Pablo R. DuchowiczFuentes:scopusQSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives
Book PartAbstract: In this chapter, the methodology of building up quantitative structure-property/activity relationshiPalabras claves:Autores:Bacelo D.E., Benfenati E., Carotti A., Castro E.A., Leszczynska D., Leszczynski J., Nesmerak K., Nicolotti O., Pablo R. Duchowicz, Rasulev B., Toropov A.A., Toropova A.P., Veselinović A.M., Veselinović J.B.Fuentes:scopusPbkp_rediction 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:scopus