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Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree
ArticleAbstract: Chagas disease is endemic to 21 Latin American countries and is a great public health problem in thaPalabras claves:Anti-chagasic action, Chagas disease, classification tree, TRYPANOSOMA CRUZI, Virtual ScreeningAutores:Garit J., Pérez-Doñate V., Pérez-Giménez F., Pham-The H., Stephen Jones Barigye, Torrens F.Fuentes:scopusAtom based linear index descriptors in QSAR-machine learning classifiers for the pbkp_rediction of ubiquitin-proteasome pathway activity
ArticleAbstract: Abstract: This report showed the use of the atom-based linear index together with different classicPalabras claves:Atom-based linear indices, Machine learning, QSAR, ToMoCoMD-CARDD software, Ubiquitin-proteasome pathway inhibitorsAutores:Garit J., Gerardo M. Casañola-Martin, Pham-The H., Thu H.L.T.Fuentes:scopusBeyond 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:scopusA desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents
ArticleAbstract: Gastric cancer is the third leading cause of cancer-related mortality worldwide and despite advancesPalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Pham-The H., Thu H.L.T., Yunierkis Perez-CastilloFuentes:googlescopusA simple method to pbkp_redict blood-brain barrier permeability of drug-like compounds using classification trees
ArticleAbstract: Background: To know the ability of a compound to penetrate the blood-brain barrier (BBB) is a challePalabras claves:blood-brain barrier, classification tree, molecular descriptor, Neuropharmaceuticals, Quantitative Structure-Activity Relationship, WEKAAutores:Garit J., Gerardo M. Casañola-Martin, Pham-The H., Stephen Jones Barigye, Thu H.L.T.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 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:scopusDry selection and wet evaluation for the rational discovery of new anthelmintics
ArticleAbstract: Helminths infections remain a major problem in medical and public health. In this report, atom-basedPalabras claves:Anthelmintic activity, Computational Screening, free and open source software, indazole, LDA-Based QSAR Model, lead generation, non-stochastic and stochastic atom-based bilinear indices, QuBiLs-MAS module, ToMoCoMD-CARDD softwareAutores:Arán V.J., Castañeda Y.G., Garit J., Ibarra-Velarde F., Montenegro Y.V., Pérez-Giménez F., Pham-The H., Thu H.L.T., Torrens F., Vergara F.M., Vivas-Reyes R., Yovani Marrero-PonceFuentes:googlescopusMulti-criteria decision making: The best choice for the modeling of chemicals against hyper-pigmentation?
ArticleAbstract: Classifier ensembles appeared to be powerful alternative for handling a difficult problem. It is rapPalabras claves:Depigmenting agent, Machine learning technique, Multi-classifier system, QSAR model, Virtual ScreeningAutores:Cruz I.B., Gerardo M. Casañola-Martin, Nguyen-Hai N., Nguyen-Thanh H., Pham-The H., Thanh T.B., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusHigher-order and mixed discrete derivatives such as a novel graph-theoretical invariant for generating new molecular descriptors
ArticleAbstract: Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use ofPalabras claves:Corticosteroid binding globulin, Derivative of molecular graph, Discrete derivative, Frequency hypermatrix, Graph Theory, Higher order of discrete derivative, Mixed discrete derivative, Molecular fragmentations, QSAR, steroidsAutores:César H. Zambrano, Fernando Javier Torres, Hurtado-Rodríguez E., Oscar Martínez Santiago, Pham-The H., Ugarriza M.E.O., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:googlescopus