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BET bromodomain inhibitors: fragment-based in silico design using multi-target QSAR models
ArticleAbstract: Epigenetics has become a focus of interest in drug discovery. In this sense, bromodomain-containingPalabras claves:artificial neural networks, BET bromodomain inhibitor, docking, Epigenetics, linear discriminant analysis, Molecular fragment, mt-QSARAutores:Alejandro Speck-Planche, Scotti M.T.Fuentes:scopusDesign of novel antituberculosis compounds using graph-theoretical and substructural approaches
ReviewAbstract: The increasing resistance of Mycobacterium tuberculosis to the existing drugs has alarmed the worldwPalabras claves:Antituberculosis, Discriminant analysis, Fragment contributions, Graph-theoretical descriptors, Massive screeningAutores:Alejandro Speck-Planche, de Paulo-Emerenciano V., López A., Pérez E., Scotti M.T., Uriarte E.Fuentes:scopusFragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins
ArticleAbstract: Breast cancer is the most frequent cancer reported in women, being responsible for hundreds of thousPalabras claves:Breast Cancer, design, Fragments, Mtk-computational model, multi-target inhibitor, quantitative contributionsAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusErratum to: Fragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins (Molecular Diversity, (2017), 21, 3, (511-523), 10.1007/s11030-017-9731-1)
OtherAbstract: In the original publication, the equations were published incorrectly. The corrected equations are gPalabras claves:Autores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusPTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity
ArticleAbstract: Abstract: Hypertension is a medical condition that affects millions of people worldwide. Despite thePalabras claves:Antihypertensive, Artificial Neural Network, hemotoxicity, Multilayer Perceptron, peptide, PTML, topological indices, virtual designAutores:Alejandro Speck-Planche, Kleandrova V.V., Rojas-Vargas J.A., Scotti M.T.Fuentes:scopusIn silico design of multi-target inhibitors for C-C chemokine receptors using substructural descriptors
ArticleAbstract: Rational design of entry inhibitors is an active area for the discovery of new and effective anti-HIPalabras claves:Fragment, Inhibitors for CCRs, linear discriminant analysis, mt-QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V.Fuentes:scopusQSAR model toward the rational design of new agrochemical fungicides with a defined resistance risk using substructural descriptors
ArticleAbstract: The increasing resistance of several phytopathogenic fungal species to the existing agrochemical funPalabras claves:Agrochemical fungicides, Fragments, linear discriminant analysis, Molecular descriptors, Resistance riskAutores:Alejandro Speck-Planche, Kleandrova V.V., Rojas-Vargas J.A.Fuentes:scopus