Mostrando 10 resultados de: 54
Filtros aplicados
Publisher
Bioorganic and Medicinal Chemistry(4)
Current Drug Metabolism(4)
Current Topics in Medicinal Chemistry(3)
International Journal of Molecular Sciences(3)
Journal of Chemical Information and Modeling(3)
Área temáticas
Farmacología y terapéutica(21)
Ciencias de la computación(13)
Medicina y salud(11)
Bioquímica(8)
Enfermedades(8)
Área de conocimiento
Bioquímica(17)
Aprendizaje automático(16)
Farmacología(10)
Relación cuantitativa estructura-actividad(8)
Nanopartícula(6)
Chemoinformatics in metabolomics, from molecular mechanics, dynamics, and docking to complex metabolic networks, part 2
OtherAbstract:Palabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemoinformatics in metabolomics, modeling chemical reactivity and admet processes part 1
OtherAbstract:Palabras claves:Autores:Alejandro Speck-Planche, González‐díaz H., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusChemometrics 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:scopus3D-Chiral quadratic indices of the 'molecular pseudographa's atom adjacency matrix' and their application to central chirality codification: Classification of ACE inhibitors and prediction of σ-receptor antagonist activities
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:3D-Chiral quadratic indices, Angiotesin-converting enzyme inhibitors, tomocomd-cardd Approach, σ-Receptor antagonistsAutores:Castro E.A., Francisco Torrens, González‐díaz H., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.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:scopusA Fuzzy System Classification Approach for QSAR Modeling of αAmylase and α-Glucosidase Inhibitors
ArticleAbstract: Introduction: This report proposes the application of a new Machine Learning algorithm called FuzzyPalabras claves:Anti-diabetic agents, FURIA-C, induction rule, LDA, Machine learning techniques, QSARAutores:Amilkar Puris, Gerardo M. Casañola-Martin, González‐díaz H., Karel Diéguez-Santana, Rasulev B., Rivera-Borroto O.M.Fuentes:googlescopusA multi-objective approach for anti-osteosarcoma cancer agents discovery through drug repurposing
ArticleAbstract: Osteosarcoma is the most common type of primary malignant bone tumor. Although nowadays 5-year surviPalabras claves:Drug repositioning, Machine Learning, Multi-objective model, Osteosarcoma, virtual screeningAutores:Alejandro Cabrera-Andrade, Andrés López-Cortés, Eduardo Tejera, Gabriela Fernanda Jaramillo-Koupermann, González‐díaz H., Munteanu C.R., Sierra A.P., Yunierkis Perez-CastilloFuentes:scopusA new topological descriptors based model for predicting intestinal epithelial transport of drugs in caco-2 cell culture
ArticleAbstract: Purpose: Quantitative Structure-Permeability Relationships (QSPerR) of the intestinal permeability aPalabras claves:Autores:Francisco Torrens, González‐díaz H., Pérez M.A.C., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusTowards machine learning discovery of dual antibacterial drug-nanoparticle systems
ArticleAbstract: Artificial Intelligence/Machine Learning (AI/ML) algorithms may speed up the design of DADNP systemsPalabras claves:Autores:González‐díaz H., Karel Diéguez-SantanaFuentes:googlescopusTowards rational nanomaterial design by predicting drug-nanoparticle system interaction vs. bacterial metabolic networks
ArticleAbstract: The emergence of multidrug-resistant (MDR) strains with perturbed metabolic networks (MNs) pushes rePalabras claves:Autores:González‐díaz H., Karel Diéguez-Santana, Rasulev B.Fuentes:googlescopus