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Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: A promising approach for modeling of antibacterial activity
ArticleAbstract: The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the clasPalabras claves:Antibacterial activity, classification model, LDA-based QSAR, Nonstochastic and stochastic quadratic indices, ToMoCoMD-CARDD softwareAutores:Castro E.A., Martinez Y., Medina-Marrero R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases
ArticleAbstract: Selective inhibitors of target serine proteinases have a potential therapeutic role for the treatmenPalabras claves:1,2,5-Thiadiazolidin-3-one 1,1-dioxide, Flexible descriptors, molecular dynamics, QSAR Theory, serine proteasesAutores:Caram J.A., Castro E.A., Fernandez F.M., García J., Mirífico M.V., Pablo R. Duchowicz, Rozas M.F.Fuentes:scopusA multivariate QSAR study on the anticonvulsant activity of acetamido-N-benzylacetamide derivatives. Influence of different molecular descriptors
ArticleAbstract: A quantitative structure activity relationship analysis was applied to a library of 51 benzylacetamiPalabras claves:Autores:Castro E.A., Estrada M.R., Martinez J.C.G., Pablo R. DuchowiczFuentes:scopusConformation-independent QSAR on c-Src tyrosine kinase inhibitors
ArticleAbstract: The main idea of this work was to find pbkp_redictive quantitative structure-activity relationshipsPalabras claves:C-Src tyrosine kinase, Multivariable linear regression analysis, Pyrrolo-pyrimidine derivatives, QSAR Theory, Structural descriptorsAutores:Castro E.A., Comelli N.C., Kolacz M., Ortiz E.V., Pablo R. Duchowicz, Toropov A.A., Toropova A.P.Fuentes:scopusAmino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
ArticleAbstract: Quantitative structure-property relationships (QSPRs) were applied to the aminograms obtained by HPLPalabras claves:Aminograms, quantitative structure-property relationships, Replacement method, WinesAutores:Castro E.A., Giraudo M.A., Pablo R. Duchowicz, Pomilio A.B.Fuentes:scopusAmino acid profiles and quantitative structure-property relationships for malts and beers
ArticleAbstract: Experimental amino acid concentrations of blonde and black commercial beers, brewed in Argentina, asPalabras claves:Aminograms, Blonde and black beers, Malts, Multi-variable Linear Regression, quantitative structure-property relationships, Replacement methodAutores:Castro E.A., Giraudo M.A., Pablo R. Duchowicz, Pomilio A.B.Fuentes:scopusAn Integrated drug development approach applying topological descriptors
ArticleAbstract: We describe the opportunities posed by computer-assisted drug design in the light of two aspects ofPalabras claves:ADMET filters, Classifiers, drug repurposing, Linear models, QSAR, Replacement method, Topological descriptors, Virtual ScreeningAutores:Bellera C.L., Bruno-Blanch L.E., Castro E.A., Di Ianni M., Pablo R. Duchowicz, Talevi A.Fuentes:scopusExploring 3-arylquinoxaline-2-carbonitrile 1,4-di-N-oxides activities against neglected diseases with QSAR
ArticleAbstract: This work reveals our efforts to continue identifying new active compounds against neglected diseasePalabras claves:Antimycobacterial, Antiplasmodial, MALARIA, Multivariable Linear Regression, Neglected diseases, Quantitative structure-activity relationships, Quinoxaline oxides, TuberculosisAutores:Castro E.A., Monge A., Ortiz E.V., Pablo R. Duchowicz, Vicente E.Fuentes:scopusNew hybrid genetic based support vector regression as QSAR approach for analyzing flavonoids-GABA(A) complexes
ArticleAbstract: Several studies were conducted in past years which used the evolutionary process of Genetic AlgorithPalabras claves:Autores:Castro E.A., Fernandez F.M., Goodarzi M., Pablo R. Duchowicz, Wu C.H.Fuentes:scopusNon-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: A novel approach for computational in silico screening and "rational" selection of new lead antibacterial agents
ArticleAbstract: A novel approach (TOMOCOMD-CARDD) to computer-aided "rational" drug design is illustrated. This apprPalabras claves:Antibacterial activity, classification model, LDA-based QSAR, Non-stochastic and stochastic linear index, ToMoCoMD-CARDD softwareAutores:Abalo R.G., Castro E.A., García-Bernal M., Marrero R.M., Martinez Y., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopus