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Bioorganic and Medicinal Chemistry(1)
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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: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: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:scopusMachine learning applications in nanomedicine and nanotoxicology: An overview
Book PartAbstract: The development of machine learning algorithms together with the availability of computational toolsPalabras claves:Autores:Gerardo M. Casañola-Martin, Pham-The H.Fuentes:scopusMachine learning-based models to pbkp_redict 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:scopusPbkp_redicting metabolic reaction networks with Perturbation-Theory Machine Learning (PTML) models
ArticleAbstract: Background: Checking the connectivity (structure) of complex Metabolic Reaction Networks (MRNs) modePalabras claves:Combinatorial perturbation theory models, complex networks, Linear invariants, Machine learning, Markov chains, Metabolic pathwaysAutores:Gerardo M. Casañola-Martin, González‐díaz H., Green J.R., Karel Diéguez-Santana, Rasulev B.Fuentes:googlescopusTOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: Evaluation of different classification model combinations using bond-based linear indices
ArticleAbstract: A new set of bond-level molecular descriptors (bond-based linear indices) are used here in QSAR (quaPalabras claves:Ethylsteroid compounds, LDA-Based QSAR Model, Ligand-based virtual screening, Non-stochastic and stochastic bond-based linear indices, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultan S., Torrens F., Yovani Marrero-PonceFuentes:scopusThe Hydrolysis Rate of Paraoxonase-1 Q and R Isoenzymes: An In Silico Study Based on In Vitro Data
ArticleAbstract: Human serum paraoxonase-1 (PON1) is an important hydrolase-type enzyme found in numerous tissues. NoPalabras claves:Isoenzymes, Molecular docking, molecular dynamics, molecular modeling, PON1, QM/MM, QSAR, RPON1Autores:Gauld J.W., Gerardo M. Casañola-Martin, Karabulut S., Mansour B., Rasulev B.Fuentes:scopusThe machine learning techniques in the protein structure pbkp_rediction: An approach from bioinformatics
ArticleAbstract: The pbkp_rediction of protein structures remains as a challenge for the scientific community. For thPalabras claves:Artificial Intelligence, bioinformatics, Machine learning, Protein structure pbkp_redictionAutores:Aguilar-Ruiz J.S., Gerardo M. Casañola-Martin, Santiesteban-Toca C.E.Fuentes:scopus