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A comparative study of nonlinear machine learning for the "in silico" depiction of tyrosinase inhibitory activity from molecular structure
ArticleAbstract: In the preset report, for the first time, support vector machine (SVM), artificial neural network (APalabras claves:Atom-based quadratic index, Machine learning technique, Multiple comparison test, Tyrosinase inhibitorAutores:Abad C., Cardoso G.C., Chávez M.D.C., García M.M., Gerardo M. Casañola-Martin, Morell Pérez C., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusAnalysis of proteasome inhibition prediction using atom-based quadratic indices enhanced by machine learning classification techniques
ArticleAbstract: In this work the use of 2D atom-based quadratic indices is shown in the prediction of proteasome inhPalabras claves:Atom-based quadratic index, Classification and regression model, Machine learning, Proteasome inhibition, QSAR, ToMoCoMD-CARDD softwareAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Pérez-Giménez F., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusNew tyrosinase inhibitors selected by atomic linear indices-based classification models
ArticleAbstract: In the present report, the use of the atom-based linear indices for finding functions that discriminPalabras claves:Autores:Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopusQSAR models for tyrosinase inhibitory activity description applying modern statistical classification techniques: A comparative study
ArticleAbstract: Cluster analysis (CA), Linear and Quadratic Discriminant Analysis (L(Q)DA), Binary Logistic RegressiPalabras claves:Atom-based quadratic indices, Modern statistical methods, Multiple Comparison Procedures, ROC curve, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Amilkar Puris, Cardoso G.C., Gerardo M. Casañola-Martin, Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusMachine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases
ArticleAbstract: Abstract: With the advancement of combinatorial chemistry and big data, drug repositioning has boomePalabras claves:Angiotensin-converting enzyme, Artificial Intelligence, docking, Machine learning, Neutral endopeptidase, Thermolysin, Virtual ScreeningAutores:Cañizares-Carmenate Y., Garit J., Hernández-Rodríguez E.W., MacLeod Carey D., Mena-Ulecia K., Perera-Sardiña Y., Torrens F., Yovani Marrero-PonceFuentes:googlescopusMachine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis
ArticleAbstract: The phenols are structurally heterogeneous pollutants and they present a variety of modes of toxic aPalabras claves:Machine learning technique, mode of toxic action, molecular descriptor, phenol derivative, Pollutant, QSARAutores:Garit J., Gerardo M. Casañola-Martin, Pham-The H., Stephen Jones Barigye, Torreblanca A., Torrens F.Fuentes:scopusPrediction of ADME properties, Part 1: Classification models to predict Caco-2 cell permeability using atom-based bilinear indices
ArticleAbstract: The prediction of the permeability through cultured Caco-2 cells (an often-used in vitro model for dPalabras claves:'In silico' modelling, Atom-based bilinear indices, Caco-2 cell, Computational ADME, Human intestinal absorption, Virtual ScreeningAutores:Abad C., Cañizares-Carmenate Y., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusProtein quadratic indices of the "macromolecular pseudograph's α-carbon atom adjacency matrix". 1. Prediction of Arc repressor alanine-mutant's stability
ArticleAbstract: This report describes a new set of macromolecular descriptors of relevance to protein QSAR/QSPR studPalabras claves:Alanine-Substitution Mutant, arc repressor, Protein Quadratic Indices, Protein stability, QSPR, TOMOCOMD softwareAutores:Castro E.A., González‐díaz H., Medina-Marrero R., Ramos De Armas R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopus