Mostrando 10 resultados de: 52
Filtros aplicados
Publisher
Bioorganic and Medicinal Chemistry(4)
QSAR and Combinatorial Science(4)
SAR and QSAR in Environmental Research(4)
Journal of Mathematical Chemistry(3)
Current Topics in Medicinal Chemistry(2)
Área temáticas
Química física(19)
Química analítica(17)
Farmacología y terapéutica(16)
Química orgánica(14)
Ciencias de la computación(13)
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, atom-type, and total nonstochastic and stochastic quadratic fingerprints: A promising approach for modeling of antibacterial activity
ArticleAbstract: The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the clasPalabras claves:Antibacterial activity, classification model, LDA-based QSAR, Nonstochastic and stochastic quadratic indices, ToMoCoMD-CARDD softwareAutores:Castro E.A., Martinez Y., Medina-Marrero R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom-based 3D-chiral quadratic indices. Part 2: Pbkp_rediction of the corticosteroid-binding globulin binding affinity of the 31 benchmark steroids data set
ArticleAbstract: A quantitative structure-activity relationship (QSAR) study to pbkp_redict the relative affinities oPalabras claves:3D-QSAR, Binding affinity of steroid, Non-stochastic and stochastic 3D-chiral quadratic indices, TOMOCOMD-CARDD methodAutores:Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds
ArticleAbstract: The recently introduced bilinear indices are applied to the QSAR/QSPR studies of heteroatomic molecuPalabras claves:Autores:Garit J., Gerardo M. Casañola-Martin, Oscar Martínez Santiago, Torrens F., Yovani Marrero-PonceFuentes:scopusBond, Bond-Type, and Total Linear Indices of the non-Stochastic and Stochastic Edge Adjacency Matrix. 1. Theory and QSPR Studies
OtherAbstract: Novel bond-level molecular descriptors based on linear maps similar to those defined in algebra theoPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleBond-based 2D Quadratic fingerprints in QSAR studies: Virtual and in vitro tyrosinase inhibitory activity elucidation
ArticleAbstract: In this report, we show the results of quantitative structure-activity relationship (QSAR) studies oPalabras claves:Bond-based quadratic indices, LDA-Based QSAR Model, lignan, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Khan S., Pérez-Jiménez F., Rescigno A., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-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:scopusBond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals
ArticleAbstract: The concept of atom-based quadratic indices is extended to a series of molecular descriptors (MDs) (Palabras claves:2-furylethylene, Alkyl-alcohol, edge-adjacency matrix, Non-Stochastic and Stochastic Bond-Based Quadratic Indices, octane isomers, Physicochemical property, QSPR model, QSPR study, Stochastic matrix, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusBond-based linear indices in QSAR: Computational discovery of novel anti-trichomonal compounds
ArticleAbstract: Trichomonas vaginalis (Tv) is the causative agent of the most common, non-viral, sexually transmittePalabras claves:Bond-based linear indices, In vitro cytostatic and cytocidal activities, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Domenech R., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Julián-Ortiz J.V., Meneses-Marcel A., Montero A., Nogal-Ruiz J.J., Pereira D.M., Rivera-Borroto O.M., Torrens F., Vogel C., Yovani Marrero-PonceFuentes:googlescopusBond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds
ArticleAbstract: Bond-extended stochastic and nonstochastic bilinear indices are introduced in this article as novelPalabras claves:2-furylethylene, Alkyl-alcohol, Antibacterial activity, edge-adjacency matrix, linear drisciminant analysis, multiple linear regression, nonstochastic and stochastic bond-based bilinear indices, octane isomers, Physicochemical properties, QSPR/QSAR model, stochastic edge-adjacency matrix, ToMoCoMD-CARDD softwareAutores:Díaz Y.E., García-Domenech R., Gerardo M. Casañola-Martin, Martínez E., Pérez-Giménez F., Rodríguez-Borges J.E., Yovani Marrero-PonceFuentes:scopus