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Current Computer-Aided Drug Design(1)
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Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis
ArticleAbstract: Herein we present results of a quantitative structure-activity relationship (QSAR) studies to classiPalabras claves:Bond-based quadratic indices, Cytotoxicity, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trypanosomicidal, Virtual ScreeningAutores:Bello A., Garit J., Gómez-Barrio A., Kouznetsov V.V., Montero A., Pérez-Giménez F., Rolón M.S., Torrens F., Torres D., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusAnalysis 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: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: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