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Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
ArticleAbstract: Novel bond-level molecular descriptors are proposed, based on linear maps similar to the ones definePalabras claves:2-Furylethylene derivative, Antibacterial activity, edge-adjacency matrix, Non-stochastic and stochastic bond-based linear index, octane isomers, Physicochemical property, QSPR study, Stochastic linear map, ToMoCoMD-CARDD softwareAutores:Echevería-Díaz Y., García-Domenech R., Garit J., Gerardo M. Casañola-Martin, Martínez-Albelo E.R., Pérez-Giménez F., Rodríguez-Borges J.E., Torrens F., Tygat J., Yovani Marrero-Ponce, Zaldivar V.R.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:scopusExploring proteasome inhibition using atomic weighted vector indices and machine learning approaches
ArticleAbstract: Ubiquitin–proteasome system (UPS) is a highly regulated mechanism of intracellular protein degradatiPalabras claves:AWV, deep learning, Descriptor, GA, ML, UpsAutores:Garit J., Gerardo M. Casañola-Martin, Oscar Martínez Santiago, Rasulev B., Rodríguez-González A.Y., Stephen Jones Barigye, Yoan Martínez LópezFuentes: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:scopusNovel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database
ArticleAbstract: The present work is devoted to the development and application of a multi-agent Quantitative StructuPalabras claves:Atom-based bilinear index, coumarin, In silico identification, In vitro corroboration, linear discriminant analysis, OECD principle, QSAR model, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Parmar V.S., Rescigno A., Saso L., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopus