Mostrando 6 resultados de: 6
Filtros aplicados
Subtipo de publicación
Article(6)
Publisher
Journal of Computational Chemistry(2)
Chemical Research in Toxicology(1)
Chemometrics and Intelligent Laboratory Systems(1)
Journal of Combinatorial Chemistry(1)
Polymer(1)
Área temáticas
Bioquímica(2)
Ciencias de la computación(2)
Química analítica(2)
Química y ciencias afines(2)
Dibujo técnico, materiales peligrosos(1)
Área de conocimiento
Relación cuantitativa estructura-actividad(3)
Bioquímica(2)
Farmacología(2)
Optimización matemática(2)
Descubrimiento de fármacos(1)
Origen
scopus(6)
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:scopusMulti-target QSPR assemble of a Complex Network for the distribution of chemicals to biphasic systems and biological tissues
ArticleAbstract: Chemometrics, that based pbkp_rediction on the probability of chemical distribution to different sysPalabras claves:antibacterial compounds, Antimicrobial drugs, complex networks, Markov chains, Partition coefficient, QSPR, Spectral moments, tissue distribution, topological indicesAutores:Agüero-Chapin G., Castañeda-Cancio N., del Río M., González‐díaz H., Maykel Cruz-Monteagudo, Pérez M.A.C., Uriarte E.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