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2D-Discrete Fourier Transform: Generalization of the MIA-QSAR strategy in molecular modeling
ArticleAbstract: Adequate alignment of chemical structure images with respect to the basic scaffold in a series of chPalabras claves:2D-Discrete Fourier Transform, Magnitude spectrum, MIA-QSAR, multivariate imageAutores:Freitas M.P., Stephen Jones BarigyeFuentes:scopusA simple method to predict blood-brain barrier permeability of drug-like compounds using classification trees
ArticleAbstract: Background: To know the ability of a compound to penetrate the blood-brain barrier (BBB) is a challePalabras claves:blood-brain barrier, classification tree, molecular descriptor, Neuropharmaceuticals, Quantitative Structure-Activity Relationship, WEKAAutores:Garit J., Gerardo M. Casañola-Martin, Pham-The H., Stephen Jones Barigye, Thu H.L.T.Fuentes:scopusTorsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence
ArticleAbstract: Biaryl molecules are ubiquitous pharmacophores found in natural products and pharmaceuticals. In spiPalabras claves:Autores:Candide Champion, Champion C., Labute P., Liu Z., Moitessier N., Stephen Jones Barigye, Wei W.Fuentes:scopusTowards better BBB passage prediction using an extensive and curated data set
ArticleAbstract: In the present report, the challenging task of drug delivery across the blood-brain barrier (BBB) isPalabras claves:BBB endpoint, blood-brain barrier, dragon descriptor, linear discriminant analysis, multiple linear regression, P-Glycoprotein, Quantitative structure pharmacokinetic (property) relationshipAutores:Brito-Sánchez Y., Cherkasov A., Morell Pérez C., Stephen Jones Barigye, Thu H.L.T., Yaber-Goenaga I., Yovani Marrero-PonceFuentes:scopusTowards molecular design using 2D-molecular contour maps obtained from PLS regression coefficients
ArticleAbstract: The multivariate image analysis descriptors used in quantitative structure-activity relationships arPalabras claves:drug design, Multivariate image analysis, partial least squares, QSARAutores:Borges C.N., Freitas M.P., Stephen Jones BarigyeFuentes:scopusTrends in information theory-based chemical structure codification
ReviewAbstract: This report offers a chronological review of the most relevant applications of information theory inPalabras claves:Chemical structure, Conditional and joint entropies, Information indices, information theory, Mutual, Shannon's entropy, Statistical patternAutores:Bonchev D., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusState of the art review and report of new tool for drug discovery
ReviewAbstract: Background: There are a great number of tools that can be used in QSAR/QSPR studies; they are implemPalabras claves:aggregation, Atomic weighted vector, multiple linear regression, Operator, principal components analysis, QSAR, variabilityAutores:Caballero Y., Francisco Torrens, Garit J., Millán-Cabrera R., Quintana J.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusStructural and physicochemical interpretation of GT-STAF information theory-based indices
ArticleAbstract: The underlyi ng structural and physicochemical interpretation of the recently defined information inPalabras claves:Autores:Freitas M.P., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-Ponce, Zupan J.Fuentes:scopusIn Silico Identification of Potential Clovibactin-like Antibiotics Binding to Unique Cell Wall Precursors in Diverse Gram-Positive Bacterial Strains
ArticleAbstract: The rise in multidrug-resistant bacteria highlights the critical need for novel antibiotics. This stPalabras claves:ADME-Tox, binding affinity properties, Cell wall synthesis, clovibactin analogs, IN SILICO, ligand-receptor interactions, lipid II, molecular dynamics, solvation energyAutores:Flores-Morales V., Flores-Sumoza M., José Luis Paz, Jose R. Mora, Juan Rodriguez-Macías, Marquez E.A., Martinez-Rios F.O., Mendoza-Mendoza A., Olimpo Sierra-Hernandez, Oscar Saurith-Coronell, Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusTheoretical study of the hydrolysis mechanism of β-lactam antibiotics catalysed by a Zn(II) dinuclear biomimetic organometallic complex
ArticleAbstract: The degradation and metabolism of antibiotics have attracted the scientific community's attention duPalabras claves:Hydrolysis, IRC, Organometallic complex, reaction mechanism, Transition statesAutores:Jose R. Mora, Juan Esteban Zurita, Martinez-Rios F.O., Patricio Javier Espinoza-Montero, Stephen Jones BarigyeFuentes:scopus