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Article(6)
Publisher
Journal of Cheminformatics(2)
SAR and QSAR in Environmental Research(2)
Bioorganic and Medicinal Chemistry(1)
Chemical Research in Toxicology(1)
Taylor and Francis Ltd.(1)
Área temáticas
Química física(3)
Farmacología y terapéutica(2)
Química analítica(2)
Química orgánica(2)
Biología(1)
Enhancing Acute Oral Toxicity Predictions by using Consensus Modeling and Algebraic Form-Based 0D-to-2D Molecular Encodes
ArticleAbstract: Quantitative structure-activity relationships (QSAR) are introduced to predict acute oral toxicity (Palabras claves:Autores:César R. García-Jacas, Cortés-Guzmán F., García-González L.A., José Suárez-Lezcano, Martinez-Mayorga K., Martinez-Rios F.O., Pupo-Meriño M., Yovani Marrero-PonceFuentes:scopusConformation-dependent QSAR approach for the prediction of inhibitory activity of bromodomain modulators
ArticleAbstract: Epigenetic drug discovery is a promising research field with growing interest in the scientific commPalabras claves:3D molecular descriptors, Applicability domain, Bromodomains, epigenetic drug discovery, QSAR, QuBiLS-MIDAS, ToMoCoMD-CARDDAutores:César R. García-Jacas, Martinez-Mayorga K., Medina-Franco J.L., Yovani Marrero-PonceFuentes:scopusDatabase fingerprint (DFP): an approach to represent molecular databases
ArticleAbstract: Background: Molecular fingerprints are widely used in several areas of chemoinformatics including diPalabras claves:DIVERSITY, Information content, Molecular fingerprints, Shannon entropy, similarityAutores:César R. García-Jacas, Fernández-De Gortari E., Martinez-Mayorga K., Medina-Franco J.L.Fuentes:scopusTensor algebra-based geometric methodology to codify central chirality on organic molecules
ArticleAbstract: A novel mathematical procedure to codify chiral features of organic molecules in the QuBiLS-MIDAS frPalabras claves:chirality, fenoterol stereoisomer derivatives, N-alkylated 3-(3-hydroxyphenyl)-piperidines, perindoprilat stereoisomers, QSAR, QuBiLS-MIDAS, stereochemistry, ToMoCoMD-CARDDAutores:Aguilera-Fernández I., César R. García-Jacas, Hernández-Ortega T., Ledesma-Romero J.C., Lisset Cabrera-Leyva, Martinez-Mayorga K., Rodríguez-León A.R., Yovani Marrero-PonceFuentes:scopusSynthesis, anti-inflammatory activity and modeling studies of cycloartane-type terpenes derivatives isolated from Parthenium argentatum
ArticleAbstract: The 12-O-tetradecanoylphorbol-13-acetate (TPA)-induced edema model in mice determined the anti-inflaPalabras claves:anti-inflammatory activity, Argentatins, Cycloartanes, docking, TPA-induced mice model, TriterpenesAutores:Herrera M.P., Juan Carlos Romero-Benavides, Martinez-Mayorga K., Martínez-Vázquez A., Martínez-Vázquez M., Parra-Delgado H., Pérez-Flores F.J.Fuentes:googlescopusQuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations
ArticleAbstract: Background: In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characteriziPalabras claves:Atom/bond-based molecular descriptor, Bilinear and quadratic indices, Double stochastic, free and open source software, Linear, Mutual probability matrices, Non-stochastic, QSAR, QuBiLS-MAS, Simple stochastic, ToMoCoMD-CARDDAutores:César R. García-Jacas, Martinez-Mayorga K., Morell Pérez C., Pérez-Giménez F., Pham-The H., Stephen Jones Barigye, Valdés-Martiní J.R., Vaz D‘Almeida Y.S., Yovani Marrero-PonceFuentes:scopus