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Comparative 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:googlescopusComputational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis
ArticleAbstract: Herein we present results of a quantitative structure-activity relationship (QSAR) studies to classiPalabras claves:Bond-based quadratic indices, Cytotoxicity, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trypanosomicidal, Virtual ScreeningAutores:Bello A., Garit J., Gómez-Barrio A., Kouznetsov V.V., Montero A., Pérez-Giménez F., Rolón M.S., Torrens F., Torres D., Vega M.C., 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-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 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: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:googlescopus3D-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:googlescopus3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification
ArticleAbstract: Non-stochastic and stochastic 2D linear indices have been generalized to codify chemical structure iPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-stochastic and stochastic 3D-chiral linear indices, σ-Receptor antagonistsAutores:Garit J., Yovani Marrero-PonceFuentes:googlescopusA novel approach to pbkp_redict aquatic toxicity from molecular structure
ArticleAbstract: The main aim of the study was to develop quantitative structure-activity relationship (QSAR) modelsPalabras claves:Atom-based non-stochastic and stochastic linear index, multiple linear regression, Program TOMOCOMD-CARDD, QSAR, Tetrahymena pyriformisAutores:Escobar J., Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopus