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Bioorganic and Medicinal Chemistry(9)
Chemometrics and Intelligent Laboratory Systems(9)
International Journal of Molecular Sciences(5)
Journal of Mathematical Chemistry(5)
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Química física(33)
Farmacología y terapéutica(28)
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Computer-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:scopusAtom, 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: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: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 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:scopus