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3D-MEDNEs: An alternative "in silico" technique for chemical research in toxicology. 2. Quantitative proteome-toxicity relationships (QPTR) based on mass spectrum spiral entropy
ArticleAbstract: Low range mass spectra (MS) characterization of serum proteome offers the best chance of discoveringPalabras claves:Autores:Borges F., Dominguez E.R., González‐díaz H., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.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: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:scopusChemoinformatics in metabolomics, modeling chemical reactivity and admet processes part 1
OtherAbstract:Palabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusComputational chemistry comparison of stable/nonstable protein mutants classification models based on 3d and topological indices
ArticleAbstract: In principle, there are different protein structural parameters that can be used in computational chPalabras claves:Protein stability, Protein structure, Spectral moments, topological indicesAutores:González‐díaz H., Podda G., Uriarte E., Yunierkis Perez-CastilloFuentes:googlescopusCarbon nanotubes’ effect on mitochondrial oxygen flux dynamics: Polarography experimental study and machine learning models using star graph trace invariants of raman spectra
ArticleAbstract: This study presents the impact of carbon nanotubes (CNTs) on mitochondrial oxygen mass flux (Jm) undPalabras claves:carbon nanotubes, Cytotoxicity, Graph Theory, Mitochondria oxygen mass flux, Raman spectroscopy, Spectral momentsAutores:Barreiro Sorrivas J.M., Gerardo M. Casañola-Martin, González-Durruthy M., González‐díaz H., Maojo V., Monserrat J.M., Munteanu C.R., Paraíso-Medina S., Rasulev B., Sierra A.P.Fuentes:scopusIfptml 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:scopusStochastic molecular descriptors for polymers. 4. Study of complex mixtures with topological indices of mass spectra spiral and star networks: The blood proteome case
ArticleAbstract: The Quantitative Structure-Property Relationships (QSPRs) based on Graph or Network Theory are imporPalabras claves:Biopolymers mixtures, complex networks, QSPRAutores:Borges F., Chou K.C., González‐díaz H., Maykel Cruz-Monteagudo, Munteanu C.R., Natalia Dias Soeiro Cordeiro M., Uriarte E.Fuentes:scopusMulti-output model with box-jenkins operators of quadratic indices for prediction of malaria and cancer inhibitors targeting ubiquitin-proteasome pathway (UPP) proteins
ArticleAbstract: The ubiquitin-proteasome pathway (UPP) is the primary degradation system of short-lived regulatory pPalabras claves:Atom-based quadratic indices, Cáncer, CHEMBL, MALARIA, Moving average, Multi-scale and multi-output model, multi-target, QSAR, UPP inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, González‐díaz H., Merino-Sanjuán M., Pérez-Giménez F., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusNucleic acid quadratic indices of the "macromolecular graph's nucleotides adjacency matrix". Modeling of footprints after the interaction of paromomycin with the HIV-1 Ψ-RNA packaging region
ArticleAbstract: This report describes a new set of macromolecular descriptors of relevance to nucleic acid QSAR/QSPRPalabras claves:Footprinting, Nucleic Acid Quadratic Index, paromomycin, QSPR/QSAR, RNA HIV-1, TOMOCOMD-CANAR approachAutores:Castro E.A., De Armas R.R., González‐díaz H., Nodarse D., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopus