Mostrando 5 resultados de: 5
Filtros aplicados
Subtipo de publicación
Article(5)
Publisher
Journal of Computational Chemistry(2)
Chemical Research in Toxicology(1)
Journal of Combinatorial Chemistry(1)
Polymer(1)
Área temáticas
Ciencias de la computación(2)
Química y ciencias afines(2)
Bioquímica(1)
Enfermedades(1)
Farmacología y terapéutica(1)
Área de conocimiento
Bioquímica(2)
Farmacología(2)
Optimización matemática(2)
Relación cuantitativa estructura-actividad(2)
Descubrimiento de fármacos(1)
Origen
scopus(5)
Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity
ArticleAbstract: Idiosyncratic drug toxicity (IDT), considered as a toxic host-dependent event, with an apparent lackPalabras claves:chemoinformatics, Computational pbkp_rediction, Drug development, Early Detection, Idiosyncratic hepatotoxicity, Quantitative structure-toxicity relationshipsAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.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:scopusDesirability-based methods of multiobjective optimization and ranking for global QSAR studies. Filtering safe and potent drug candidates from combinatorial libraries
ArticleAbstract: Up to now, very few applications of multiobjective optimization (MOOP) techniques to quantitative stPalabras claves:Autores:Borges F., Cagide Fajin J.L., Cañizares-Carmenate Y., Dominguez E.R., Maykel Cruz-Monteagudo, Molina-Ruiz R., Morell Pérez C., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusDesirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles
ArticleAbstract: Up to now, very few reports have been published concerning the application of multiobjective optimizPalabras claves:chemoinformatics, Drug Discovery, Global QSAR, Multiobjective optimization, NSAIDS, Overall desirability function, Ulcerogenic indexAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.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:scopus