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SAR and QSAR in Environmental Research(6)
Bioorganic and Medicinal Chemistry(5)
Molecular Diversity(3)
Molecules(3)
Journal of Solution Chemistry(2)
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Farmacología y terapéutica(19)
Química orgánica(13)
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Química analítica(10)
Química inorgánica(8)
Codificación tridimensional basada en álgebra lineal y multi-lineal de la estructura química de moléculas orgánicas
OtherAbstract: En la presente investigación se proponen nuevos descriptores moleculares geométricos independientesPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleComparative study to pbkp_redict toxic modes of action of phenols from molecular structures
ArticleAbstract: Quantitative structure-activity relationship models for the pbkp_rediction of mode of toxic action (Palabras claves:Atom-based quadratic indices, Machine learning technique, mode of toxic action, phenol derivative, quantitative structure-toxicity relationshipAutores:Brito-Sánchez Y., Garit J., González-Madariaga Y., Rodríguez-Borges J.E., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: Theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic
ArticleAbstract: Helminth infections are a medical problem in the world nowadays. In this paper a novel atom-level chPalabras claves:Anthelmintic activity, QSAR, ToMoCoMD-CARDD software, Total and local linear indices, Virtual ScreeningAutores:Castañedo N., Castro E.A., Garit J., Huesca-Guillén A., Ibarra-Velarde F., Morales A., Olazabal E., Sánchez A.M., Serrano H.S., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom, 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- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors
ArticleAbstract: Two-dimensional atom- and bond-based TOMOCOMD-CARDD descriptors and linear discriminant analysis (LDPalabras claves:Dicoumarin, LDA-Based QSAR Model, Ligand-based virtual screening, TOMOCOMD-CARDD descriptor, Tyrosinase-inhibitor compoundAutores:Gerardo M. Casañola-Martin, Pérez-Giménez F., Rescigno A., Tareq Hassan Khan M., Torrens F., Yovani Marrero-PonceFuentes:scopusAtom-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 stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification
ArticleAbstract: Non-stochastic and stochastic 2D bilinear indices have been generalized to codify chemical structurePalabras claves:3D-QSAR, Angiotensin-converting enzyme inhibitor, Discriminant analysis, multiple linear regression, Non-stochastic and stochastic 3D-chiral bilinear indices, Steroid binding affinity, σ-Receptor antagonistAutores:Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusBond-Based Quadratic TOMOCOMD-CARDD Molecular Indices & Statistical Techniques for New Antitrichomonal Drug-like Compounds Discovery
OtherAbstract: New antitrichomonal agents are needed to combat emerging metronidazoleresistant trichomoniasis and rPalabras 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:scopus