Mostrando 5 resultados de: 5
Filtros aplicados
Subtipo de publicación
Article(5)
Área temáticas
Ciencias de la computación(2)
Química analítica(2)
Química física(2)
Electricidad y electrónica(1)
Medicina forense; incidencia de enfermedades(1)
3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: Theory and QSAR applications to central chirality codification
ArticleAbstract: The history of the use of chiral descriptors in Quantitative structure-activity relationships (QSAR)Palabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-Stochastic and Stochastic 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors, σ-Receptor antagonistsAutores:Castro E.A., Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusApplication of a novel ranking approach in QSPR-QSAR
ArticleAbstract: In this study we present a simple algorithm based on the Partial Order Ranking (POR) technique whichPalabras claves:molecular descriptor, Normal boiling point, Partial order ranking, QSPR-QSARAutores:Castro E.A., Fernandez F.M., 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:scopusQSPR modeling of the enthalpy of formation based on Partial Order Ranking
ArticleAbstract: A new pbkp_redictive method based on Partial Order Ranking is introduced in the realm of the QSPR-QSPalabras claves:Enthalpy of formation from elements, Flexible descriptor, Least Squares method, Partial order ranking, QSPR-QSAR TheoryAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopus