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scopus(11)
Atom 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:scopusAnalysis of proteasome inhibition pbkp_rediction 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 pbkp_rediction of proteasomePalabras 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:scopusA 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:scopusA 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:scopusA two QSAR way for antidiabetic agents targeting using α-amylase and α-glucosidase inhibitors: Model parameters settings in artificial intelligence techniques
ArticleAbstract: This work showed the use of 0-2D Dragon molecular descriptors in the pbkp_rediction of α-amylase andPalabras claves:classification model, dragon descriptor, Machine learning, QSAR., α-amylase, α-GlucosidaseAutores:Amilkar Puris, Gerardo M. Casañola-Martin, Hai P.T., Karel Diéguez-Santana, Rivera-Borroto O.M., Thu H.L.T.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:scopusMulti-output model with Box–Jenkins operators of linear indices to pbkp_redict multi-target inhibitors of ubiquitin–proteasome pathway
ArticleAbstract: The ubiquitin–proteasome pathway (UPP) plays an important role in the degradation of cellular proteiPalabras claves:CHEMBL, Moving averages, Multi-scale and multi-output models, multi-target, QSAR, Ubiquitin–proteasome pathway inhibitorsAutores:Abad C., Gerardo M. Casañola-Martin, González‐díaz H., Merino-Sanjuán M., Pérez-Giménez F., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusMulti-output model with box-jenkins operators of quadratic indices for pbkp_rediction of malaria and cancer inhibitors targeting ubiquitin-proteasome pathway (UPP) proteins
ArticleAbstract: The ubiquitin-proteasome pathway (UPP) is the primary degradation system of short-lived regulatory pPalabras claves:Atom-based quadratic indices, Cáncer, CHEMBL, MALARIA, Moving average, Multi-scale and multi-output model, multi-target, QSAR, UPP inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, González‐díaz H., Merino-Sanjuán M., Pérez-Giménez F., Thu H.L.T., Yovani Marrero-PonceFuentes: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:scopus