Mostrando 10 resultados de: 33
Filtros aplicados
Publisher
Bioorganic and Medicinal Chemistry(4)
Molecules(3)
Anales des la Asociacion Quimica Argentina(2)
Chemometrics and Intelligent Laboratory Systems(2)
International Journal of Molecular Sciences(2)
Área temáticas
Química orgánica(14)
Química analítica(13)
Farmacología y terapéutica(10)
Ciencias de la computación(5)
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:googlescopusAtom, 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: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: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:scopus3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: Theory and QSAR applications to central chirality codification
ArticleAbstract: The history of the use of chiral descriptors in Quantitative structure-activity relationships (QSAR)Palabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-Stochastic and Stochastic 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors, σ-Receptor antagonistsAutores:Castro E.A., Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA 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:scopusA rather simple theoretical calculation of heat of formation of some aromatic nitro compounds
ArticleAbstract: We apply a quite simple approximation to compute enthalpies of formation of some aromatic nitro compPalabras claves:Autores:Castro E.A., 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: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:scopus