Mostrando 10 resultados de: 28
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Bioorganic and Medicinal Chemistry(6)
Chemometrics and Intelligent Laboratory Systems(3)
European Journal of Medicinal Chemistry(2)
International Journal of Molecular Sciences(2)
Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications(1)
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Química física(10)
Química orgánica(10)
Química y ciencias afines(7)
Fisiología humana(4)
Enfermedades(2)
Atom, 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:googlescopusAnti-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:scopus3D-Chiral quadratic indices of the 'molecular pseudographa's atom adjacency matrix' and their application to central chirality codification: Classification of ACE inhibitors and pbkp_rediction of σ-receptor antagonist activities
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:3D-Chiral quadratic indices, Angiotesin-converting enzyme inhibitors, tomocomd-cardd Approach, σ-Receptor antagonistsAutores:Castro E.A., González‐díaz H., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.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: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 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: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:scopusNew QSPR study for the pbkp_rediction of aqueous solubility of drug-like compounds
ArticleAbstract: Solubility has become one of the key physicochemical screens at early stages of the drug developmentPalabras claves:Aqueous solubility, Dragon molecular descriptors, Group contribution method, QSPR Theory, Replacement method variable subset selectionAutores:Bruno-Blanch L.E., Castro E.A., Pablo R. Duchowicz, Talevi A.Fuentes:scopusOn applications of macromolecular QSAR theory
Book PartAbstract: Present chapter reviews the application of Quantitative Structure-Activity Relationships for the trePalabras claves:Autores:Castro E.A., Pablo R. DuchowiczFuentes:scopus