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Aug-MIA-SPR/PLS-DA classification of carbonyl herbicides according to levels of soil sorption
ArticleAbstract: A major challenge in the design of new herbicides lies in the development of highly active, environmPalabras claves:Aug-MIA-SPR, Carbonyl herbicides, PLS-DA, Soil sorptionAutores:Daré J.K., Freitas M.P., Freitas M.R., Stephen Jones BarigyeFuentes:scopusDevelopment of an in silico model of DPPH free radical scavenging capacity: Pbkp_rediction of antioxidant activity of coumarin type compounds
ArticleAbstract: A quantitative structure-activity relationship (QSAR) study of the 2,2-diphenyl-l-picrylhydrazyl (DPPalabras claves:antioxidant, artificial neural networks, coumarin, Dpph, Free radical scavenger, MLP, QSARAutores:Jorge E.G., Rayar A.M., Rodríguez M.E.J., Stephen Jones Barigye, Veítia M.S.I.Fuentes:scopusGeneralized molecular descriptors derived from event-based discrete derivative
ReviewAbstract: In the present study, a generalized approach for molecular structure characterization is introduced,Palabras claves:Atom-based derivative index, Discrete derivative, DIVATI, Event criterion, Fingerprint, Frequency matrix, PCa, QSAR/QSPR, ToMoCoMD-CARDDAutores:Cabrera R.M., César H. Zambrano, Fernando Javier Torres, Giménez F.P., López Y.M., Maykel Cruz-Monteagudo, Oscar Martínez Santiago, Stephen Jones Barigye, Thu H.L.T., Torrens F., Yaber-Goenag I., Yovani Marrero-PonceFuentes:googlescopusExamining the pbkp_redictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets
ArticleAbstract: Background: Recently, novel 3D alignment-free molecular descriptors (also known as QuBiLS-MIDAS) basPalabras claves:3D-QSAR, multiple linear regression, QuBiLS-MIDAS, ToMoCoMD-CARDDAutores:César R. García-Jacas, Ernesto Contreras-Torres, Lisset Cabrera-Leyva, Pupo-Meriño M., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusN-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis
ArticleAbstract: Novel N-tuple topological/geometric cutoffs to consider specific inter-atomic relations in the QuBiLPalabras claves:3D molecular descriptors, N-tuple molecular cutoffs, QSAR, QuBiLS-MIDAS, ToMoCoMD-CARDDAutores:César R. García-Jacas, Fernández-Castillo A., Hernández-Ortega T., Lisset Cabrera-Leyva, Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusMIA-plot: A graphical tool for viewing descriptor contributions in MIA-QSAR
ArticleAbstract: A major challenge faced with the MIA-QSAR (Multivariate Image Analysis applied to Quantitative StrucPalabras claves:Autores:Duarte M.H., Freitas M.P., Nunes C., Stephen Jones BarigyeFuentes:scopusPhysico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms
ArticleAbstract: This report examines the interpretation of the Graph Derivative Indices (GDIs) from three differentPalabras claves:17 O-RMN, Activation entropy, Derivative indices, Discrete derivative, Free valence, GDIs, Reactivity, Resonance energy, Structural interpretationAutores:Artiles-Martínez L.M., César H. Zambrano, Fernando Javier Torres, Infante L.V., Maykel Cruz-Monteagudo, Muñiz Olite J.L., Oscar Martínez Santiago, Stephen Jones Barigye, Thu H.L.T., Vivas-Reyes R., Yovani Marrero-PonceFuentes:googlescopusQuantitative modeling of bioconcentration factors of carbonyl herbicides using multivariate image analysis
ArticleAbstract: The bioconcentration factor (BCF) is an important parameter used to estimate the propensity of chemiPalabras claves:Bioconcentration, Carbonyl herbicides, image analysis, QSPRAutores:Daré J.K., Freitas M.P., Freitas M.R., Stephen Jones BarigyeFuentes:scopusPbkp_rediction of aquatic toxicity of benzene derivatives to tetrahymena pyriformis according to OECD principles
ReviewAbstract: Background: Many QSAR studies have been developed to pbkp_redict acute toxicity over several biomarkPalabras claves:Aquatic toxicology, Atom-based non-stochastic and stochastic linear indices, ecotoxicity, QSAR, Tetrahymena pyriformisAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Stephen Jones Barigye, Torreblanca A., Torrens F.Fuentes:scopus