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Conformation-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:scopusNucleic acid quadratic indices of the "macromolecular graph's nucleotides adjacency matrix". Modeling of footprints after the interaction of paromomycin with the HIV-1 Ψ-RNA packaging region
ArticleAbstract: This report describes a new set of macromolecular descriptors of relevance to nucleic acid QSAR/QSPRPalabras claves:Footprinting, Nucleic Acid Quadratic Index, paromomycin, QSPR/QSAR, RNA HIV-1, TOMOCOMD-CANAR approachAutores:Castro E.A., De Armas R.R., González‐díaz H., Nodarse D., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopusQSAR study and molecular design of open-chain enaminones as anticonvulsant agents
ArticleAbstract: Present work employs the QSAR formalism to pbkp_redict the ED 50 anticonvulsant activity of ringed-ePalabras claves:Anticonvulsant activity, Flexible descriptors, Open-chain enaminone, QSAR TheoryAutores:Castro E.A., Estrada M.R., Martinez J.C.G., Pablo R. Duchowicz, Zamarbide G.N.Fuentes:scopusQSPR studies on aqueous solubilities of drug-like compounds
ReviewAbstract: A rapidly growing area of modern pharmaceutical research is the pbkp_rediction of aqueous solubilityPalabras claves:ADME/Tox properties, Aqueous solubility, Group contribution methods, High throughput screening techniques, Lipinski rules, Molecular descriptors, QSPR Theory, Replacement methodAutores:Castro E.A., Pablo R. DuchowiczFuentes:scopusStructure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants
ArticleAbstract: Quantitative Structure-Activity Relationships based on molecular descriptors calculated with CorrelaPalabras claves:50% Population Growth Inhibition, Correlation Weights of Local Graph Invariants, Labeled Hydrogen-Filled Graphs, Quantitative structure-activity relationships (QSAR)Autores:Castro E.A., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopus