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Bioorganic and Medicinal Chemistry(3)
Chemometrics and Intelligent Laboratory Systems(2)
Ecotoxicology and Environmental Safety(2)
European Journal of Medicinal Chemistry(2)
Molecular Informatics(2)
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Farmacología y terapéutica(13)
Química física(9)
Química orgánica(8)
Ingeniería química(6)
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Anticonvulsant 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:scopusConformation-independent quantitative structure-property relationships study on water solubility of pesticides
ArticleAbstract: Water solubility is a key physicochemical parameter in pesticide control and regulation, although soPalabras claves:CORAL software, Molecular descriptors, PESTICIDES, quantitative structure-property relationships, Water solubilityAutores:Aranda J.F., Bacelo D.E., Cristian Rojas Villa, Fioressi S.E., Pablo R. Duchowicz, Rojas C.Fuentes:googlescopusApplication of descriptors based on Lipinski's rules in the QSPR study of aqueous solubilities
ArticleAbstract: We complement new physically interpretable descriptors inspired by the Lipinski's rules of drug bioaPalabras claves:Aqueous solubility, Molecular descriptors, QSPR Theory, Replacement methodAutores:Bellera C.L., Bruno-Blanch L.E., Castro E.A., Pablo R. Duchowicz, Talevi A.Fuentes:scopusApplications of quantitative structure-relative sweetness relationships in food chemistry
Book PartAbstract: This chapter reviews multicriteria quantitative structure-relative sweetness relationships (QSRSR) aPalabras claves:Molecular descriptors, QSAR/QSPR Theory, Relative sweetness, sucrose, SweetenersAutores:Cristian Rojas Villa, Pablo R. Duchowicz, Piercosimo Tripaldi, Pis Diez R., Rojas C.Fuentes:googlescopusPartial order theory applied to QSPR-QSAR studies
ReviewAbstract: There exists a great amount of information on ranking methods provided in the literature, a new appePalabras claves:Genetic Algorithms, Hasse diagram technique, Molecular descriptors, Partial order ranking, QSPR-QSAR TheoryAutores:Castro E.A., Pablo R. DuchowiczFuentes:scopusLinear regression QSAR models for polo-like kinase-1 inhibitors
ArticleAbstract: A structurally diverse dataset of 530 polo-like kinase-1 (PLK1) inhibitors is compiled from the ChEMPalabras claves:Half-maximal inhibitory concentration, Molecular descriptors, Polo-like kinase-1 inhibitors, Quantitative structure-activity relationships, Replacement methodAutores:Pablo R. DuchowiczFuentes:scopusQSAR analysis for heterocyclic antifungals
ArticleAbstract: We perform linear regression analyses on 1202 numerical descriptors that encode the various aspectsPalabras claves:Antifungal potency, Molecular descriptors, QSAR Theory, Replacement methodAutores:Caballero J., Castro E.A., Fernández M., Pablo R. Duchowicz, Vitale M.G.Fuentes:scopusQSAR applications during last decade on inhibitors of acetylcholinesterase in Alzheimer's disease
ArticleAbstract: This article reviews multi-criteria QSAR applications on Acetylcholinesterase inhibitors as palliatiPalabras claves:Acetylcholinesterase, Alzheimer's disease, CoMFA, CoMSIA, Medicinal chemistry, Molecular descriptors, QSAR TheoryAutores:Castro E.A., Mercader A.G., Pablo R. Duchowicz, Wong K.Y.Fuentes:scopusQSAR applications on polycyclic aromatic hydrocarbons and some derivatives
ArticleAbstract: Polycyclic Aromatic Hydrocarbons (PAHs) have been the focus of great attention for a long time owingPalabras claves:Cross validation, Molecular descriptors, Multivariable Linear Regression, Polycyclic aromatic hydrocarbons, QSAR TheoryAutores:Andrada M.F., Castro E.A., Pablo R. DuchowiczFuentes:scopusQSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase
ArticleAbstract: By means of QSAR algorithms we model the potency pIC90 [mM] of 154 non-nucleoside reverse transcriptPalabras claves:Anti-HIV potency, Molecular descriptors, QSPR-QSAR, Reverse transcriptase inhibitorAutores:Caballero J., Castro E.A., Fernandez F.M., Fernández M., Pablo R. DuchowiczFuentes:scopus