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Higher-order and mixed discrete derivatives such as a novel graph-theoretical invariant for generating new molecular descriptors
ArticleAbstract: Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use ofPalabras claves:Corticosteroid binding globulin, Derivative of molecular graph, Discrete derivative, Frequency hypermatrix, Graph Theory, Higher order of discrete derivative, Mixed discrete derivative, Molecular fragmentations, QSAR, steroidsAutores:César H. Zambrano, Fernando Javier Torres, Hurtado-Rodríguez E., Oscar Martínez Santiago, Pham-The H., Ugarriza M.E.O., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:googlescopusIdentificación de compuestos líderes con potencial actividad antileishmaniásica: una contribución a la farmacéutica médica
OtherAbstract: Introducción: la leishmaniasis es una enfermedad provocada por protozoos del género Leishmania, cuyaPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleEmerging Computational Approaches for Antimicrobial Peptide Discovery
ReviewAbstract: In the last two decades many reports have addressed the application of artificial intelligence (AI)Palabras claves:Amps, Artificial Intelligence, complex networks, Evolutionary algorithms, Machine learning, Molecular descriptors, proteogenomicsAutores:Agüero-Chapin G., Antunes A., Domínguez-Pérez D., Galpert-Cañizares D., Pérez-Machado G., Teijeira M., Yovani Marrero-PonceFuentes:googlescopusExploring the Chemical Space of Antiparasitic Peptides and Discovery of New Promising Leads through a Novel Approach based on Network Science and Similarity Searching
OtherAbstract: Antimicrobial peptides (AMPs) are small bioactive chemicals that have appeared as promising compoundPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleFishing anti-inflammatories from known drugs: In silico repurposing, design, synthesis and biological evaluation of bisacodyl analogues
ArticleAbstract: Herein is described in silico repositioning, design, synthesis, biological evaluation and structure-Palabras claves:Anti-inflammatory assay, Anti-inflammatory database, Atom-based bilinear indices, Bisacodyl, Diarylmethylpyridines, Repurposing, ToMoCoMD-CARDD softwareAutores:Arán V.J., Crawford A.D., De Witte P.A.M., Dumas F., Ferroud C., Giner R.M., Guerra Y.R., Lerari V., Marín M., Siverio-Mota D., Veítia M.S.I., Vicet-Muro L., Yovani Marrero-PonceFuentes:googlescopusEvaluación in vivo de la actividad antiinflamatoria de nuevas 5-nitroindazolinonas
OtherAbstract: Introducción: En el presente trabajo se realizó el estudio experimental en ratas, de un grupo de nuePalabras claves:Autores:Yovani Marrero-PonceFuentes:googleExpanding the Current Boundaries of Nature-based Modeling and Computing: Chem-Inspiration for Meta-Heuristics
OtherAbstract: High-throughput methods in science have created a trend to generate massive amount of data that chalPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleGeneralized 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:googlescopusEstimation of ADME properties in drug discovery: Predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices
ArticleAbstract: The in vitro determination of the permeability through cultured Caco-2 cells is the most often-usedPalabras claves:'in silico' modeling, Atom-based linear indices, Caco-2 cells, Computational ADME, Dragon software, Human intestinal absorption, QSAR, Virtual ScreeningAutores:García-Domenech R., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAPLICACIONES DE LAS INVARIANTES DE VÉRTICES LOCALES PARA CALCULAR DESCRIPTORES MOLECULARES.
OtherAbstract: Los descriptores moleculares (DMs) son útiles para el diseño molecular y permiten obtener modelos maPalabras claves:Autores:Yovani Marrero-PonceFuentes:google