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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: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: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:scopusActivity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
ReviewAbstract: The impact activity cliffs have on drug discovery is double-edged. For instance, whereas medicinal cPalabras claves:Autores:Borges F., Maykel Cruz-Monteagudo, Medina-Franco J.L., Natalia Dias Soeiro Cordeiro M., Nicolotti O., Yunierkis Perez-CastilloFuentes:scopusApplication of desirability-based multi(bi)-objective optimization in the design of selective arylpiperazine derivates for the 5-HT<inf>1A</inf> serotonin receptor
ArticleAbstract: The multiobjective optimization technique based on the desirability estimation of several interrelatPalabras claves:Arylpiperazine, Desirability, drug design, Inverse QSAR, Multiobjective optimization, Serotonin receptorAutores:Antonio Machado, Eduardo Tejera, Maykel Cruz-Monteagudo, Rebelo I.Fuentes:scopusFusing docking scoring functions improves the virtual screening performance for discovering Parkinson’s disease dual target ligands
ArticleAbstract: Background: Virtual methodologies have become essential components of the drug discovery pipeline. SPalabras claves:Dual target ligands, Molecular docking, Parkinson’s Disease, Scoring fusionAutores:Aminael Sánchez-Rodríguez, Borges F., Cesar Paz-y-Miño, Eduardo Tejera, Maykel Cruz-Monteagudo, Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Yunierkis Perez-CastilloFuentes:googlescopusGlobal antifungal profile optimization of chlorophenyl derivatives against Botrytis cinerea and Colletotrichum gloeosporioides
ArticleAbstract: Twenty-two aromatic derivatives bearing a chlorine atom and a different chain in the para or meta poPalabras claves:3D molecular descriptors, Antifungal activity, Botrytis cinerea, Chlorophenyl derivatives, Colletotrichum Gloeosporioides, Crop-protection agents, MOOP-DESIRE methodologyAutores:Aleu J., Collado I.G., Hernández-Galan R., Maykel Cruz-Monteagudo, Pérez A.J.B., Pinedo-Rivilla C., Saíz-Urra L.Fuentes:scopus