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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:googlescopusIMMAN: free software for information theory-based chemometric analysis
ArticleAbstract: Abstract: The features and theoretical background of a new and free computational program for chemomPalabras claves:chemometric analysis, classification, Computational program, feature selection, IMMAN, Information-theoretic functionAutores:César R. García-Jacas, Pérez-Giménez F., Stephen Jones Barigye, Urias R.W.P., Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusEmerging 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:googlescopusEnhancing 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:scopusEnsemble Models Based on QuBiLS-MAS Features and Shallow Learning for the Prediction of Drug-Induced Liver Toxicity: Improving Deep Learning and Traditional Approaches
ArticleAbstract: Drug-induced liver injury (DILI) is a key safety issue in the drug discovery pipeline and a regulatoPalabras claves:Autores:César R. García-Jacas, Jose R. Mora, Suarez Causado A., Yovani Marrero-PonceFuentes:scopusExploring the QSAR’s predictive truthfulness of the novel N-tuple discrete derivative indices on benchmark datasets
ArticleAbstract: Graph derivative indices (GDIs) have recently been defined over N-atoms (N = 2, 3 and 4) simultaneouPalabras claves:CARDD suite, DIVATI module, feature selection, free and open source software, genetic algorithm, Friedman test for multiple comparisons, graph derivative indices, Keysfinder framework, Molecular descriptors, multiple linear regression, QSAR model, TOMOCOMD systemAutores:Hurtado E., Orozco-Ugarriza M.E., Oscar Martínez Santiago, Ramos Y., Rivera-Borroto O.M., Treto-Suarez M.A., Vergara-Murillo F., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusExtended GT-STAF information indices based on Markov approximation models
ArticleAbstract: A series of novel information theory-based molecular parameters derived from the insight of a molecuPalabras claves:Autores:Alfonso-Reguera V., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusExtending graph (discrete) derivative descriptors to N-tuple atom-relations
ArticleAbstract: In the present manuscript, an extension of the previously defined Graph Derivative Indices (GDIs) isPalabras claves:Autores:Cabrera R.M., De León J.O.G., Martínez L.M.A., Pérez-Giménez F., Santiago O.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusFishing 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:googlescopusEvent-based criteria in GT-STAF information indices: Theory, exploratory diversity analysis and QSPR applications
ArticleAbstract: Versatile event-based approaches for the definition of novel information theory-based indices (IFIs)Palabras claves:CLÚSTER ANALYSIS, conditional and joint entropy, Event, GT-STAF, magnitude criterion, QSPR, Shannon's, mutual, ToMoCoMD-CARDDAutores:Domenech R.G., Gálvez J., Santiago O.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopus