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scopus(33)
Anti-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:scopusConformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
ArticleAbstract: We pbkp_redict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compouPalabras claves:Correlation and logic software, Estimation program interface suite software, Pharmaceutical data exploration laboratory software, quantitative structure-property relationships, Replacement method, Soil sorption coefficientAutores:Aranda J.F., Castro E.A., Martinez J.C.G., Pablo R. DuchowiczFuentes:scopusConsidering the molecular conformational flexibility in QSAR studies
Book PartAbstract: Conformational flexibility is a crucial aspect to be considered from the molecular structure for obtPalabras claves:ALGORITHMS, Molecules, QSAR, Replacement method, Stepwise inclusion techniqueAutores:Castro E.A., García J., Pablo R. DuchowiczFuentes:scopusApplication of descriptors based on Lipinski's rules in the QSPR study of aqueous solubilities
ArticleAbstract: We complement new physically interpretable descriptors inspired by the Lipinski's rules of drug bioaPalabras claves:Aqueous solubility, Molecular descriptors, QSPR Theory, Replacement methodAutores:Bellera C.L., Bruno-Blanch L.E., Castro E.A., Pablo R. Duchowicz, Talevi A.Fuentes:scopusApplication of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
ArticleAbstract: The carcinogenic potency (TD50) of a set of 62 nitrosocompounds is pbkp_redicted, applying the QSARPalabras claves:Carcinogenic potency, LOO and LGO cross-validation, Nitrosocompounds, Orthogonalization, Replacement method, Variable selectionAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M., Pérez M.A.C.Fuentes:scopusApplication of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients
ArticleAbstract: We pbkp_redict the soil sorption coefficients of 163 non-ionic organic pesticides performing a QSPRPalabras claves:Genetic Algorithms, K OC, Organic pesticide, QSPR Theory, Replacement methodAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M.Fuentes:scopusAmino 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:scopusModified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories
ArticleAbstract: We improve a recently developed Replacement Method (RM) for the selection of an optimal set of molecPalabras claves:Full Search, Multivariable Linear Regression, QSPR-QSAR Studies, Replacement method, Simulated Annealing MethodologyAutores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. DuchowiczFuentes:scopus