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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 desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents
ArticleAbstract: Gastric cancer is the third leading cause of cancer-related mortality worldwide and despite advancesPalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Pham-The H., Thu H.L.T., Yunierkis Perez-CastilloFuentes:googlescopusA further development of the QNAR model to predict the cellular uptake of nanoparticles by pancreatic cancer cells
ArticleAbstract: Nanotechnology has led to the development of new nanomaterials with unique properties and a wide varPalabras claves:Multiple linear regression method (MLR), Nanomaterials, Quantitative Nanostructure–Activity relationship (QNAR), Radial basis function neural network (RBFNN)Autores:Luan F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Tang L., Zhang L., Zhang S.Fuentes:scopusA probabilistic strategy of data fusion for the classification and virtual screening of anticoccidial drug candidates
ArticleAbstract: In the present work, Dempster-Shafer Theory (DST) was employed for the implementation of a combinedPalabras claves:Anticoccidial drugs, Belief theory, chemoinformatics, Consensus pbkp_rediction, Dempster-Shafer Theory, QSARAutores:Borges F., Dominguez E.R., Escobar-Roman R., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Olazabal-Rios R.Fuentes:scopusChemoinformatics profiling of ionic liquids-automatic and chemically interpretable cytotoxicity profiling, virtual screening, and cytotoxicophore identification
ArticleAbstract: Ionic liquids (ILs) possess a unique physicochemical profile providing a wide range of applications.Palabras claves:chemoinformatics, Cytotoxicophores, Ionic liquids, IPC-81 cytotoxicity, Structure-cytotoxicity relationships, Virtual ScreeningAutores:Ancede-Gallardo E., Jorge M., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics profiling of ionic liquids-uncovering structure-cytotoxicity relationships with network-like similarity graphs
ArticleAbstract: Ionic liquids (ILs) constitute one of the hottest areas in chemistry since they have become increasiPalabras claves:Cytotoxicity, Focused combinatorial library design, Ionic liquids, Network similarity graphs, SAR mining, SAR pathways, SAR trees, Structure-cytotoxicity relationshipsAutores:Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics profiling of the chromone nucleus as a MAO-B/A<inf>2A</inf>AR dual binding scaffold
ArticleAbstract: Background: In the context of the current drug discovery efforts to find disease modifying therapiesPalabras claves:A adenosine receptor 2A, chemoinformatics, Chromones, Dual-target binder, Monoamine Oxidase B, Parkinson’s DiseaseAutores:Aminael Sánchez-Rodríguez, Borges F., Cesar Paz-y-Miño, Eduardo Tejera, Maykel Cruz-Monteagudo, Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Perera-Sardiña Y., Yunierkis Perez-CastilloFuentes:googlescopusChemometrics for QSAR with low sequence homology: Mycobacterial promoter sequences recognition with 2D-RNA entropies
ArticleAbstract: Predicting mycobacterial sequences promoter of protein synthesis is important in the study of proteiPalabras claves:entropy, information theory, Machine learning algorithms, Markov models, Mycobacterial promoter sequences, QSAR, RNA secondary structureAutores:González-Díaz Y., González‐díaz H., Maykel Cruz-Monteagudo, Pérez-Bello A., Santana L., Uriarte E.Fuentes:scopusCompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring
ArticleAbstract: Consensus scoring has become a commonly used strategy within structure-based virtual screening (VS)Palabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Karina Beatríz Jimenes-Vargas, Mario González-Rodríguez, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Stellamaris Sotomayor-Burneo, Vinicio Danilo Armijos-Jaramillo, Yunierkis Perez-CastilloFuentes:scopusComplex networks and machine learning: From molecular to social sciences
OtherAbstract: Combining complex networks analysis methods with machine learning (ML) algorithms have become a veryPalabras claves:Biological networks, Clustering, complex networks, Connectome, Ensemble classification, Machine learning, Neural networks, Social and economic networks, Supervised and unsupervised learning, SUPPORT VECTOR MACHINES, Systems biology, TIME SERIESAutores:Duardo-Sanchez A., Fletcher T., González‐díaz H., Maykel Cruz-Monteagudo, Quesada D.Fuentes:scopus