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Current Drug Metabolism(3)
Bioorganic and Medicinal Chemistry(2)
Molecular Pharmaceutics(2)
Bioorganic and Medicinal Chemistry Letters(1)
Current Computer-Aided Drug Design(1)
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Bioquímica(7)
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3D-Chiral quadratic indices of the 'molecular pseudographa's atom adjacency matrix' and their application to central chirality codification: Classification of ACE inhibitors and prediction of σ-receptor antagonist activities
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:3D-Chiral quadratic indices, Angiotesin-converting enzyme inhibitors, tomocomd-cardd Approach, σ-Receptor antagonistsAutores:Castro E.A., González‐díaz H., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopusA Fuzzy System Classification Approach for QSAR Modeling of αAmylase and α-Glucosidase Inhibitors
ArticleAbstract: Introduction: This report proposes the application of a new Machine Learning algorithm called FuzzyPalabras claves:Anti-diabetic agents, FURIA-C, induction rule, Lda, machine-learning techniques, QSARAutores:Amilkar Puris, Gerardo M. Casañola-Martin, González‐díaz H., Karel Diéguez-Santana, Rasulev B., Rivera-Borroto O.M.Fuentes:googlescopusA multi-objective approach for anti-osteosarcoma cancer agents discovery through drug repurposing
ArticleAbstract: Osteosarcoma is the most common type of primary malignant bone tumor. Although nowadays 5-year surviPalabras claves:Drug repositioning, Machine learning, Multi-objective model, Osteosarcoma, Virtual ScreeningAutores:Alejandro Cabrera-Andrade, Andrés López-Cortés, Eduardo Tejera, Gabriela Fernanda Jaramillo-Koupermann, González‐díaz H., Munteanu C.R., Sierra A.P., Yunierkis Perez-CastilloFuentes:scopusA new topological descriptors based model for predicting intestinal epithelial transport of drugs in caco-2 cell culture
ArticleAbstract: Purpose: Quantitative Structure-Permeability Relationships (QSPerR) of the intestinal permeability aPalabras claves:Autores:González‐díaz H., Pérez M.A.C., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusChemoinformatics in metabolomics, from molecular mechanics, dynamics, and docking to complex metabolic networks, part 2
OtherAbstract:Palabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusGene prioritization, communality analysis, networking and metabolic integrated pathway to better understand breast cancer pathogenesis
ArticleAbstract: Consensus strategy was proved to be highly efficient in the recognition of gene-disease association.Palabras claves:Autores:Alejandro Cabrera-Andrade, Andrés López-Cortés, Cesar Paz-y-Miño, Eduardo Tejera, González‐díaz H., Munteanu C.R., Sierra A.P., Stephen Jones Barigye, Yunierkis Perez-CastilloFuentes:googlescopusIfptml mapping of drug graphs with protein and chromosome structural networks vs. Pre‐clinical assay information for discovery of antimalarial compounds
ArticleAbstract: The parasite species of genus Plasmodium causes Malaria, which remains a major global health problemPalabras claves:Antimalarial compounds, CHEMBL, complex networks, Machine learning, NCBI‐GDV, perturbation theory, Plasmodium proteome, UniProtAutores:Bernabé Ortega-Tenezaca, González‐díaz H., Quevedo‐tumailli V.Fuentes:scopusQSAR for anti-RNA-virus activity, synthesis, and assay of anti-RSV carbonucleosides given a unified representation of spectral moments, quadratic, and topologic indices
ArticleAbstract: The unified representation of spectral moments, classic topologic indices, quadratic indices, and stPalabras claves:Antiviral activity, Carbonucleosides synthesis, Markov models, QSAR, Quadratic Indices, Spectral moments, Topologic indicesAutores:De Clercq E., González‐díaz H., Maykel Cruz-Monteagudo, Santana L., Uriarte E., Viña D.Fuentes:scopusQSPR and Flow Cytometry Analysis (QSPR-FCA): Review and New Findings on Parallel Study of Multiple Interactions of Chemical Compounds with Immune Cellular and Molecular Targets
ReviewAbstract: The immune system helps to halt the infections caused by pathogenic microbial and parasitic agents.Palabras claves:CD19 lymphocytes, CHEMBL, complex networks, Drug immunotoxicity, Flow cytometry, Markov chains, perturbation theory, Spectral momentsAutores:Alejandro Speck-Planche, González‐díaz H., Luan F., Natalia Dias Soeiro Cordeiro M., Ramirez F.R., Tenorio-Borroto E.Fuentes:scopusMachine Learning Study of Metabolic Networks vs ChEMBL Data of Antibacterial Compounds
ArticleAbstract: Antibacterial drugs (AD) change the metabolic status of bacteria, contributing to bacterial death. HPalabras claves:antibacterial compounds, CHEMBL, complex networks, Information Fusion, Machine learning, multidrug-resistant, perturbation theoryAutores:Gerardo M. Casañola-Martin, González‐díaz H., Green J.R., Karel Diéguez-Santana, Rasulev B., Roldán Torres GutiérrezFuentes:googlescopus