Mostrando 10 resultados de: 33
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European Journal of Medicinal Chemistry(4)
Bioorganic and Medicinal Chemistry(3)
Journal of Computer-Aided Molecular Design(3)
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Current Topics in Medicinal Chemistry(2)
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Química física(13)
Química orgánica(6)
Química analítica(5)
Medicina y salud(4)
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Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree
ArticleAbstract: Chagas disease is endemic to 21 Latin American countries and is a great public health problem in thaPalabras claves:Anti-chagasic action, Chagas disease, classification tree, TRYPANOSOMA CRUZI, Virtual ScreeningAutores:Garit J., Pérez-Doñate V., Pérez-Giménez F., Pham-The H., Stephen Jones Barigye, Torrens F.Fuentes:scopusAtom, 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- 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 2D quadratic indices in drug discovery of novel tyrosinase inhibitors: Results of in silico studies supported by experimental results
ArticleAbstract: Herein we present results of QSAR studies of tyrosinase inhibitors employing one of the atom-based TPalabras claves:Atom-based quadratic indices, Diterpenoid alkaloid, LDA-Based QSAR Model, Ligand-based virtual screening, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., 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 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-based 2D TOMOCOMD-CARDD approach for drug discovery: Aiding decision-making in 'in silico' selection of new lead tyrosinase inhibitors
ArticleAbstract: In this paper, we present a new set of bond-level TOMOCOMD-CARDD molecular descriptors (MDs), the boPalabras claves:Biosilico identification, experimental results, LDA-Based QSAR Model, Non-stochasticand stochastic bond-based bilinear indices, TetraKetones, ToMoCoMD-CARDD software, Tyrosinaseinhibitor, Virtual ScreeningAutores:Ather A., GarcíDomenech R., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., 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 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:googlescopus3D-Chiral quadratic indices of the 'molecular pseudographa's atom adjacency matrix' and their application to central chirality codification: Classification of ACE inhibitors and pbkp_rediction of σ-receptor antagonist activities
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:3D-Chiral quadratic indices, Angiotesin-converting enzyme inhibitors, tomocomd-cardd Approach, σ-Receptor antagonistsAutores:Castro E.A., González‐díaz H., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopus