Mostrando 10 resultados de: 12
Filtros aplicados
Publisher
Chemometrics and Intelligent Laboratory Systems(2)
Journal of Chemical Information and Modeling(2)
Molecular Diversity(2)
Current Topics in Medicinal Chemistry(1)
International Journal of Molecular Sciences(1)
Área temáticas
Química física(4)
Farmacología y terapéutica(3)
Química analítica(3)
Enfermedades(2)
Fisiología humana(2)
Área de conocimiento
Bioquímica(3)
Ciencias de la computación(3)
Relación cuantitativa estructura-actividad(3)
Biotecnología(2)
Farmacología(2)
Origen
google(6)
Bacterial FabH: Towards the Discovery of New Broad-Spectrum Antibiotics
Book PartAbstract: The emergence of drug resistant strains of important human pathogens has made urgent the necessity oPalabras claves:drug design, FabH, FabH inhibitors, FASAutores:Froeyen M., Nowé A., Pérez M.A.C., Yunierkis Perez-CastilloFuentes:googlescopusBacterial β-ketoacyl-acyl carrier protein synthase III (FabH): An attractive target for the design of new broad-spectrum antimicrobial agents
ReviewAbstract: The emergence of drug resistant strains of important human pathogens has made urgent the necessity oPalabras claves:drug design, FabH, FabH inhibitors, FASAutores:Pérez M.A.C., Yunierkis Perez-CastilloFuentes:googlescopusA new topological descriptors based model for pbkp_redicting 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:googlescopusApplication of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
ArticleAbstract: The carcinogenic potency (TD50) of a set of 62 nitrosocompounds is pbkp_redicted, applying the QSARPalabras claves:Carcinogenic potency, LOO and LGO cross-validation, Nitrosocompounds, Orthogonalization, Replacement method, Variable selectionAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M., Pérez M.A.C.Fuentes:scopusGA(M)E-QSAR: A novel, fully automatic genetic-algorithm-(meta)-ensembles approach for binary classification in ligand-based drug design
ArticleAbstract: Computer-aided drug design has become an important component of the drug discovery process. DespitePalabras claves:Autores:Froeyen M., Lazar C., Nowé A., Pérez M.A.C., Taminau J., Yunierkis Perez-CastilloFuentes:googlescopusExploring different strategies for imbalanced ADME data problem: case study on Caco-2 permeability modeling
ArticleAbstract: In many absorption, distribution, metabolism, and excretion (ADME) modeling problems, imbalanced datPalabras claves:ADME modeling, Biopharmaceutics classification system, Caco-2 cell permeability, Cost-sensitive learning, Resampling technique, Support Vector MachineAutores:Bermejo M., Garrigues T., Gerardo M. Casañola-Martin, González-Álvarez I., Nguyen-Hai N., Pérez M.A.C., Pham-The H., Thu H.L.T.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:scopusHarmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands
ArticleAbstract: Telomeres and telomerase are key players in tumorogenesis. Among the various strategies proposed forPalabras claves:Autores:Borges F., Bourdoncle A., Castillo-González D., Cesar Paz-y-Miño, De Rache A., Eduardo Tejera, Garrigues T., Guédin A., Introcaso A., Mangiatordi G.F., Maykel Cruz-Monteagudo, Mergny J.L., Natalia Dias Soeiro Cordeiro M., Nicolotti O., Pallardó F., Pérez M.A.C., Pérez-Machado G.Fuentes:scopusIn silico assessment of ADME properties: Advances in Caco-2 cell monolayer permeability modeling
ReviewAbstract: One of the main goals of in silico Caco-2 cell permeability models is to identify those drug substanPalabras claves:Adme, Biopharmaceutics classification system (BCS), Caco-2 cell permeability, Human intestinal absorption, In vitro-in vivo correlation (IVIVC), QSAR/QSPRAutores:Garit J., Gerardo M. Casañola-Martin, Nam N.H., Pérez M.A.C., Pham-The H., Rasulev B., Thu H.L.T.Fuentes:scopusMolecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modeling
ArticleAbstract: Bacterial β-ketoacyl-acyl carrier protein synthase III (FabH) has become an attractive target for thPalabras claves:FabH, Molecular docking, molecular dynamics, Multiple receptor conformations dockingAutores:Froeyen M., Nowé A., Pérez M.A.C., Yunierkis Perez-CastilloFuentes:googlescopus