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Bioorganic and Medicinal Chemistry(2)
Current Topics in Medicinal Chemistry(2)
Letters in Drug Design and Discovery(2)
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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:scopusAtom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: Theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic
ArticleAbstract: Helminth infections are a medical problem in the world nowadays. In this paper a novel atom-level chPalabras claves:Anthelmintic activity, QSAR, ToMoCoMD-CARDD software, Total and local linear indices, Virtual ScreeningAutores:Castañedo N., Castro E.A., Garit J., Huesca-Guillén A., Ibarra-Velarde F., Morales A., Olazabal E., Sánchez A.M., Serrano H.S., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": Application to QSPR/QSAR studies of organic compounds
ArticleAbstract: In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descriptoPalabras claves:2-furylethylene, Alkyl-alcohol, QSAR, QSPR, ToMoCoMD-CARDD, Total and local linear indicesAutores:Castro E.A., Garit J., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAnalysis 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 novel approach to pbkp_redict aquatic toxicity from molecular structure
ArticleAbstract: The main aim of the study was to develop quantitative structure-activity relationship (QSAR) modelsPalabras claves:Atom-based non-stochastic and stochastic linear index, multiple linear regression, Program TOMOCOMD-CARDD, QSAR, Tetrahymena pyriformisAutores:Escobar J., Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA review of QSAR studies to discover new drug-like compounds actives against Leishmaniasis and Trypanosomiasis
ReviewAbstract: The neglected tropical diseases (NTDs) affect more than one billion people (one-sixth of the world'sPalabras claves:LEISHMANIA, neglected tropical diseases, QSAR, Trypanosoma brucei, TRYPANOSOMA CRUZI, TrypanosomatidAutores:Abad C., Garit J., Rodríguez-Borges J.E., Torrens F., Yovani Marrero-PonceFuentes:googlescopusDiscrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity
ArticleAbstract: We recently generalized the formerly alignment-dependent multivariate image analysis applied to quanPalabras claves:aromatase inhibitory activity, discrete Fourier transform, Multivariate image analysis, QSARAutores:Ausina P., Freitas M.P., Garit J., Sola-Penna M., Stephen Jones Barigye, Zancan P.Fuentes:scopusEstimation of ADME properties in drug discovery: Pbkp_redicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices
ArticleAbstract: The in vitro determination of the permeability through cultured Caco-2 cells is the most often-usedPalabras claves:'in silico' modeling, Atom-based linear indices, Caco-2 cells, Computational ADME, Dragon software, Human intestinal absorption, QSAR, Virtual ScreeningAutores:García-Domenech R., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusIn 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: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:scopus