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Bioorganic and Medicinal Chemistry(3)
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scopus(27)
Chemometrics applications and research: QSAR in medicinal chemistry
BookAbstract: This important new book provides innovative material, including peer-reviewed chapters and survey arPalabras claves:Autores:Mercader A.G., Pablo R. Duchowicz, Sivakumar P.M.Fuentes:scopusComputer-aided linear modeling employing QSAR for drug discovery
ReviewAbstract: Quantitative structure-activity relationship (QSAR) is a computational process that relates the chemPalabras claves:biological activity, Computer software, pbkp_rediction, QSARAutores:Brown S.A., Castro E.A., Ibezim E.C., Ibezim N.E., Mullen L.M.A., Onyishi I.V., Pablo R. DuchowiczFuentes:scopusAnti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2- carbonitrile di-N-oxides
ArticleAbstract: In a continuing effort to identify new active compounds for combating Chagas disease and other neglePalabras claves:Anti-trypanosomal, Chagas disease, Multivariable Linear Regression, QSAR, Quinoxaline N-oxide, Replacement methodAutores:Benítez D., Castro E.A., Cerecetto H., González M., Monge A., Pablo R. Duchowicz, Vicente E.Fuentes:scopusAnticonvulsant activity of ringed enaminones: A QSAR study
ArticleAbstract: The formalism of the QSAR Theory is employed to establish mathematical relationships that link the mPalabras claves:ab initio calculations, ED 50, Enaminones, Epilepsy, Linear free energy relationships, Molecular descriptors, QSAR TheoryAutores:Castro E.A., Estrada M.R., Martinez J.C.G., Pablo R. Duchowicz, Zamarbide G.N.Fuentes:scopusAntiprotozoal QSAR modelling for trypanosomiasis (Chagas disease) based on thiosemicarbazone and thiazole derivatives
ArticleAbstract: Chagas disease, caused by the protozoan parasite Trypanosoma cruzi, remains a neglected endemic infePalabras claves:Antiprotozoal agents, Chagas disease, QSAR modelling, Thiazoles, Thiosemicarbazones, TRYPANOSOMA CRUZIAutores:Gómez Castaño J.A., Nossa González D.L., Pablo R. Duchowicz, Rozo W.Fuentes:scopusA 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:scopusConformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
ArticleAbstract: Inhibition of HER2 (human epidermal growth factor receptor 2) expression and function is required inPalabras claves:Cáncer, HER2, QSAR, Tyrosine kinase proteinAutores:Bacelo D.E., Castro E.A., Fioressi S.E., Ibezim N.E., Pablo R. Duchowicz, Wróbel K.Fuentes:scopusEnsemble learning application to discover new trypanothione synthetase inhibitors
ArticleAbstract: Trypanosomatid-caused diseases are among the neglected infectious diseases with the highest diseasePalabras claves:Chagas disease, ensemble learning, Machine learning, QSAR, TRYPANOSOMA CRUZI, Trypanothione synthetaseAutores:Alice J.I., Bellera C.L., Benítez D., Comini M.A., Pablo R. Duchowicz, Talevi A.Fuentes:scopusLacosamide derivatives with anticonvulsant activity as carbonic anhydrase inhibitors. Molecular modeling, docking and QSAR analysis
ArticleAbstract: Lacosamide is an anticonvulsant drug which presents carbonic anhydrase inhibition. In this paper, wePalabras claves:Anticonvulsant activity, Carbonic Anhydrase, Dragon descriptors, Lacosamide derivatives, Molecular docking, QSARAutores:Andrada M.F., Estrada M.R., Martinez J.C.G., Pablo R. Duchowicz, Torrens F., Vega-Hissi E.G.Fuentes:scopusIn Silico Antiprotozoal Evaluation of 1,4-Naphthoquinone Derivatives against Chagas and Leishmaniasis Diseases Using QSAR, Molecular Docking, and ADME Approaches
ArticleAbstract: Chagas and leishmaniasis are two neglected diseases considered as public health problems worldwide,Palabras claves:Adme, antiprotozoal evaluation, chagas, leishmaniasis, Molecular docking, naphthoquinones, QSARAutores:Arias Soler K.A., Cárdenas-Chaparro A., Gómez Castaño J.A., Nossa González D.L., Pablo R. Duchowicz, Prieto Cárdenas L.S., Rozo W.Fuentes:scopus