Mostrando 10 resultados de: 25
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Bioorganic and Medicinal Chemistry(3)
Chemometrics and Intelligent Laboratory Systems(2)
Molecules(2)
Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications(1)
Bioorganic and Medicinal Chemistry Letters(1)
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Química física(14)
Farmacología y terapéutica(10)
Química analítica(6)
Fisiología humana(3)
Ingeniería química(3)
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: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:googlescopusAn improved QSPR modeling of hydrocarbon dipole moments.
ArticleAbstract: Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. APalabras claves:Autores:Castro E.A., Nesterov I.V., Pablo R. Duchowicz, Toropov A.A.Fuentes: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: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:scopusConformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
ArticleAbstract: We pbkp_redict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compouPalabras claves:Correlation and logic software, Estimation program interface suite software, Pharmaceutical data exploration laboratory software, quantitative structure-property relationships, Replacement method, Soil sorption coefficientAutores:Aranda J.F., Castro E.A., Martinez J.C.G., Pablo R. DuchowiczFuentes:scopusCalculation of molecular polarizability and water solubility of alkanes and alcohols
ArticleAbstract: Molecular polarizabilities and water solubilities of alkanes and alcohols have been calculated resorPalabras claves:Autores:Castro E.A., Pablo R. DuchowiczFuentes:scopusAbout orthogonal descriptors in QSPR/QSAR theories
ArticleAbstract: By means of linear algebra we develop several useful mathematical expressions for multivariate lineaPalabras claves:Autores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes: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:scopus