Mostrando 10 resultados de: 22
Filtros aplicados
Publisher
Chemometrics and Intelligent Laboratory Systems(2)
Journal of Mathematical Chemistry(2)
Journal of the Argentine Chemical Society(2)
Molecules(2)
Anales des la Asociacion Quimica Argentina(1)
Área temáticas
Química física(13)
Química orgánica(6)
Farmacología y terapéutica(2)
Química inorgánica(2)
Ecología(1)
Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": Application to QSPR/QSAR studies of organic compounds
ArticleAbstract: In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descriptoPalabras claves:2-furylethylene, Alkyl-alcohol, QSAR, QSPR, ToMoCoMD-CARDD, Total and local linear indicesAutores:Castro E.A., Garit J., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAn improved QSPR modeling of hydrocarbon dipole moments.
ArticleAbstract: Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. APalabras claves:Autores:Castro E.A., Nesterov I.V., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusA theoretical study of a family of new quinoxaline derivatives
ArticleAbstract: Hybrid density functional calculations are performed on a series of 21 new quinoxaline derivatives,Palabras claves:1 H chemical shifts, Harmonic vibrational frequencies, Hybrid density functional theory, Multiple regression analysis, QSPR Theory, QuinoxalinesAutores:Albesa A.G., Castañeta H., Castro E.A., Diez R.P., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusCalculation of molecular polarizability and water solubility of alkanes and alcohols
ArticleAbstract: Molecular polarizabilities and water solubilities of alkanes and alcohols have been calculated resorPalabras claves:Autores:Castro E.A., 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:scopusAbout orthogonal descriptors in QSPR/QSAR theories
ArticleAbstract: By means of linear algebra we develop several useful mathematical expressions for multivariate lineaPalabras claves:Autores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusAdvances in the replacement and enhanced replacement method in QSAR and QSPR theories
ArticleAbstract: The selection of an optimal set of molecular descriptors from a much greater pool of such regressionPalabras claves:Autores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. DuchowiczFuentes:scopusNew molecular descriptors based upon the Euler equations for chemical graphs
ArticleAbstract: The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. ThPalabras claves:Euler equations, Polycyclic aromatic hydrocarbons, QSPR Theory, Schlaefli indexesAutores:Bucknum M.J., Castro E.A., Pablo R. DuchowiczFuentes:scopusPartial Order Ranking for the aqueous toxicity of aromatic mixtures
ArticleAbstract: We apply a pbkp_redictive method based on Partial Order Ranking that employs a single molecular descPalabras claves:Least Squares method, Octanol/water partition coefficient, Partial order ranking, QSPR-QSAR Theory, Vibrio fischeriAutores:Castro E.A., Pablo R. Duchowicz, Vitale M.G.Fuentes:scopus