Mostrando 8 resultados de: 8
Publisher
Molecules(2)
Chemical Biology and Drug Design(1)
Current Topics in Medicinal Chemistry(1)
Environmental Science: Nano(1)
Molecular Diversity(1)
Área temáticas
Química física(3)
Farmacología y terapéutica(2)
Fisiología y materias afines(2)
Funcionamiento de bibliotecas y archivos(2)
Química analítica(2)
Área de conocimiento
Aprendizaje automático(4)
Bioquímica(4)
Nanopartícula(2)
Ciencia de materiales(1)
Ciencias de la computación(1)
Objetivos de Desarrollo Sostenible
ODS 3: Salud y bienestar(8)
ODS 9: Industria, innovación e infraestructura(8)
Beyond model interpretability using LDA and decision trees for α-amylase and α-glucosidase inhibitor classification studies
ArticleAbstract: In this report are used two data sets involving the main antidiabetic enzyme targets α-amylase and αPalabras claves:antidiabetic agents, Decision Trees, linear discriminant analysis, QSARAutores:Amilkar Puris, Gerardo M. Casañola-Martin, Karel Diéguez-Santana, Pham-The H., Rasulev B., Rivera-Borroto O.M., Thu H.L.T.Fuentes:scopusCarbon nanotubes’ effect on mitochondrial oxygen flux dynamics: Polarography experimental study and machine learning models using star graph trace invariants of raman spectra
ArticleAbstract: This study presents the impact of carbon nanotubes (CNTs) on mitochondrial oxygen mass flux (Jm) undPalabras claves:carbon nanotubes, Cytotoxicity, Graph Theory, Mitochondria oxygen mass flux, Raman spectroscopy, Spectral momentsAutores:Barreiro Sorrivas J.M., Gerardo M. Casañola-Martin, González-Durruthy M., González‐díaz H., Maojo V., Monserrat J.M., Munteanu C.R., Paraíso-Medina S., Rasulev B., Sierra A.P.Fuentes:scopusDevelopment of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer’s Disease
ArticleAbstract: Multi-target drug development has become an attractive strategy in the discovery of drugs to treat oPalabras claves:AChE, Alzheimer’s disease, BACE1, dual-target inhibitor, fragment design, QSARAutores:Baecker D., Bao L.Q., Gerardo M. Casañola-Martin, Huong T.T.L., Mai Dung D.T., Nam N.H., Nguyen P.L., Pham-The H., Phuong Dung P.T., Phuong Nhung N., Rasulev B., Thi Thuan N.Fuentes:scopusExploring proteasome inhibition using atomic weighted vector indices and machine learning approaches
ArticleAbstract: Ubiquitin–proteasome system (UPS) is a highly regulated mechanism of intracellular protein degradatiPalabras claves:AWV, deep learning, Descriptor, GA, ML, UpsAutores:Garit J., Gerardo M. Casañola-Martin, Oscar Martínez Santiago, Rasulev B., Rodríguez-González A.Y., Stephen Jones Barigye, Yoan Martínez LópezFuentes:scopusIn Silico Prediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach
ArticleAbstract: In this work, a dataset of more than 200 nitroaromatic compounds is used to develop Quantitative StrPalabras claves:Accumulated Local Effect, ensemble model, Machine learning, nitroaromatic compounds, QSAR, QSTR, Support Vector Machine, ToxicityAutores:Daghighi A., Gerardo M. Casañola-Martin, Lučić B., Milenković D., Rasulev B., Timmerman T.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:scopusThe Hydrolysis Rate of Paraoxonase-1 Q and R Isoenzymes: An In Silico Study Based on In Vitro Data
ArticleAbstract: Human serum paraoxonase-1 (PON1) is an important hydrolase-type enzyme found in numerous tissues. NoPalabras claves:Isoenzymes, Molecular docking, molecular dynamics, molecular modeling, PON1, QM/MM, QSAR, RPON1Autores:Gauld J.W., Gerardo M. Casañola-Martin, Karabulut S., Mansour B., Rasulev B.Fuentes:scopusTowards 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