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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:scopus3D-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 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, 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 development of a unified free energy Markov Model for the distribution of 1300 chemicals to 38 different environmental or biological systems
ArticleAbstract: Predicting tissue and environmental distribution of chemicals is of major importance for environmentPalabras claves:Chem-informatics, Chemicals environmental distribution, Free energy, Markov models, Partition coefficients, quantitative structure-property relationshipsAutores:Agüero-Chapin G., Borges F., Dominguez E.R., González‐díaz H., Maykel Cruz-Monteagudo, Podda G., Santana L., Uriarte E.Fuentes:scopusComputational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions
ArticleAbstract: Nanotechnology has brought great advances to many fields of modern science. A manifold of applicatioPalabras claves:ecotoxicity, Moving average approach, Nanoparticle, pbkp_rediction, perturbation theory, QSARAutores:Alejandro Speck-Planche, González‐díaz H., Kleandrova V.V., Luan F., Melo A., Natalia Dias Soeiro Cordeiro M., Ruso J.M.Fuentes:scopusComputational tool for risk assessment of nanomaterials: Novel QSTR-perturbation model for simultaneous prediction of ecotoxicity and cytotoxicity of uncoated and coated nanoparticles under multiple experimental conditions
ArticleAbstract: Nanomaterials have revolutionized modern science and technology due to their multiple applications iPalabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M., Ruso J.M.Fuentes:scopusComputer-aided nanotoxicology: Assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach
ArticleAbstract: Nowadays, the interest in the search for new nanomaterials with improved electrical, optical, catalyPalabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Kleandrova V.V., Luan F., Melo A., Natalia Dias Soeiro Cordeiro M., Ruso J.M.Fuentes:scopusCarbon 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:scopus