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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:googlescopusAtom-based 3D-chiral quadratic indices. Part 3: Pbkp_rediction of the binding affinity of the stereoisomers offenoterol to the β <inf>2</inf> adrenergic receptor
ArticleAbstract: The non-stochastic and stochastic atom-based three dimensional (3D)-chiral quadratic indices are appPalabras claves:3D-QSAR, Binding affinity, Fenoterol stereoisomer, Non-stochastic and stochastic atom-based 3D-chiral quadratic indices, β -adrenoceptor 2Autores:Abad C., García-Domenech R., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusBond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification
ArticleAbstract: The recently introduced non-stochastic and stochastic bond-based linear indices are been generalizedPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitor, Binding affinity steroid, Non-stochastic and stochastic bond-based 3D-chiral linear indices, σ-Receptor antagonistAutores:García-Domenech R., Garit J., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:scopusApplications of bond-based 3D-chiral quadratic indices in QSAR studies related to central chirality codification
ArticleAbstract: The concept of bond-based quadratic indices is generalized to codify chemical structure informationPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitor, Binding affinity steroid, bioinformatics, Environmental chemistry, Nonstochastic and stochastic bond-based 3D-chiral quadratic indices, σ-Receptor antagonistAutores:García-Domenech R., Garit J., Rodríguez-Borges J.E., Torrens F., Yovani Marrero-PonceFuentes:googlescopusPbkp_rediction of ADME properties, Part 1: Classification models to pbkp_redict Caco-2 cell permeability using atom-based bilinear indices
ArticleAbstract: The pbkp_rediction of the permeability through cultured Caco-2 cells (an often-used in vitro model fPalabras claves:'In silico' modelling, Atom-based bilinear indices, Caco-2 cell, Computational ADME, Human intestinal absorption, Virtual ScreeningAutores:Abad C., Cañizares-Carmenate Y., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusPbkp_rediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors
ArticleAbstract: Several descriptors from atom weighted vectors are used in the pbkp_rediction of aquatic toxicity ofPalabras claves:aggregation operator, Aquatic toxicity, Atom weighted vector, molecular descriptor, multiple linear regression, Variability analysisAutores:Garit J., Green J.R., Oscar Martínez Santiago, Stephen Jones Barigye, Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusPbkp_rediction of caco-2 cell permeability using bilinear indices and multiple linear regression
ArticleAbstract: The qualitative relationship between in vitro Caco-2 cellular transport and in vivo drug permeabilitPalabras claves:Adme, bilinear indices, Caco-2 cell, QSAR, ToMoCoMD-CARDDAutores:Cañizares-Carmenate Y., Garit J., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:googlescopus