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scopus(8)
Event-based criteria in GT-STAF information indices: Theory, exploratory diversity analysis and QSPR applications
ArticleAbstract: Versatile event-based approaches for the definition of novel information theory-based indices (IFIs)Palabras claves:CLÚSTER ANALYSIS, conditional and joint entropy, Event, GT-STAF, magnitude criterion, QSPR, Shannon's, mutual, ToMoCoMD-CARDDAutores:Domenech R.G., Gálvez J., Santiago O.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusMulti-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps
ArticleAbstract: The present report introduces a novel module of the QuBiLS-MIDAS software for the distributed computPalabras claves:3D N-linear algebraic descriptors, Distributed computing system, Multi-server architecture, Platform of distributed tasks, QuBiLS-MIDAS, T-arenal, ToMoCoMD-CARDDAutores:Acevedo-Martinez L., Aguilera-Mendoza L., Avdeenko T., César R. García-Jacas, González-Pérez R., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusIMMAN: free software for information theory-based chemometric analysis
ArticleAbstract: Abstract: The features and theoretical background of a new and free computational program for chemomPalabras claves:chemometric analysis, classification, Computational program, feature selection, IMMAN, Information-theoretic functionAutores:César R. García-Jacas, Pérez-Giménez F., Stephen Jones Barigye, Urias R.W.P., Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusIn silico antibacterial activity modeling based on the TOMOCOMD-CARDD approach
ArticleAbstract: In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteriPalabras claves:Antibacterial activity, Atom-based bilinear index, linear discriminant analysis, QSAR, ToMoCoMD-CARDD software, Virtual ScreeningAutores:Acevedo-Barrios R., Arán V.J., García-Bernal M., García-De La Vega J.M., García-Domenech R., Garit J., Medina-Marrero R., Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopusMIA-plot: A graphical tool for viewing descriptor contributions in MIA-QSAR
ArticleAbstract: A major challenge faced with the MIA-QSAR (Multivariate Image Analysis applied to Quantitative StrucPalabras claves:Autores:Duarte M.H., Freitas M.P., Nunes C., Stephen Jones BarigyeFuentes:scopusMachine Learning Approaches in Computational Toxicology Studies
Book PartAbstract: In the present world, the use of computational toxicity assessment techniques is highly encouraged aPalabras claves:classification, Clustering, computational toxicity, Decision Trees, deep learning, Dimensionality reduction, hierarchical clustering, K-Means, K-nearest neighbor, linear discriminant analysis, linear regression, logistic regression, Machine learning, Naïve Bayes, neural network, Principal Component Analysis, QSAR, random forest, regression, semi-supervised, Supervised, SUPPORT VECTOR MACHINES, unsupervisedAutores:Ambure P., Gozalbes R., Stephen Jones BarigyeFuentes:scopusTowards better BBB passage pbkp_rediction using an extensive and curated data set
ArticleAbstract: In the present report, the challenging task of drug delivery across the blood-brain barrier (BBB) isPalabras claves:BBB endpoint, Blood£brain barrier, dragon descriptor, linear discriminant analysis, multiple linear regression, P-Glycoprotein, Quantitative structure pharmacokinetic (property) relationshipAutores:Brito-Sánchez Y., Cherkasov A., Morell Pérez C., Stephen Jones Barigye, Thu H.L.T., Yaber-Goenaga I., Yovani Marrero-PonceFuentes:scopusShannon's, mutual, conditional and joint entropy information indices: Generalization of global indices defined from local vertex invariants
ArticleAbstract: A new mathematical approach is proposed in the definition of molecular descriptors (MDs) based on thPalabras claves:Conditional entropy, Frequency matrix, Joint entropy, Mutual entropy, Principal Component Analysis, QSPR, Shannon's entropy, Structural descriptor, SubgraphAutores:Oscar Martínez Santiago, Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopus