Search Results - "Castro, Eduardo A"

Spectroscopic study of solvent effects on the electronic absorption spectra of flavone and 7-hydroxyflavone in neat and binary solvent mixtures by Sancho, Matias I, Almandoz, Maria C, Blanco, Sonia E, Castro, Eduardo A

“…The solvatochromic characteristics of flavone and 7-hydroxyflavone were investigated in neat and binary solvent mixtures. The spectral shifts of these solutes…”
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New QSPR study for the prediction of aqueous solubility of drug-like compounds by Duchowicz, Pablo R., Talevi, Alan, Bruno-Blanch, Luis E., Castro, Eduardo A.

“…QSPR analysis on 166 drug-like compounds based on linear combinations of novel indices derived from Lipinski’s ‘rule of five’ and Dragon descriptors. Results…”
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QSPR studies on aqueous solubilities of drug-like compounds by Duchowicz, Pablo R, Castro, Eduardo A

“…A rapidly growing area of modern pharmaceutical research is the prediction of aqueous solubility of drug-sized compounds from their molecular structures. There…”
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QSAR study and molecular design of open-chain enaminones as anticonvulsant agents by Garro Martinez, Juan C, Duchowicz, Pablo R, Estrada, Mario R, Zamarbide, Graciela N, Castro, Eduardo A

“…Present work employs the QSAR formalism to predict the ED(50) anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the…”
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QSAR study for carcinogenicity in a large set of organic compounds by Duchowicz, Pablo R, Comelli, Nieves C, Ortiz, Erlinda V, Castro, Eduardo A

“…In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we…”
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An integrated drug development approach applying topological descriptors by Talevi, Alan, Bellera, Carolina L, Di Ianni, Mauricio, Duchowicz, Pablo R, Bruno-Blanch, Luis E, Castro, Eduardo A

“…We describe the opportunities posed by computer-assisted drug design in the light of two aspects of the current drug discovery scenario: the decline of…”
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Quantitative structure–activity relationship to predict differential inhibition of aldose reductase by flavonoid compounds by Fernández, Michael, Caballero, Julio, Helguera, Aliuska Morales, Castro, Eduardo A., González, Maykel Pérez

“…[Display omitted] Inhibitory activity against aldose reductase enzyme of flavonoid derivatives were modelled using 11 kinds of molecular descriptors from…”
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The squarographites: A lesson in the chemical topology of tessellations in 2- and 3-dimensions by Bucknum, Michael J., Castro, Eduardo A.

“…This paper describes the 3-dimensional (3D) crystal structure of a novel, hypothetical 5-,6-connected tetragonal structural pattern with the binary…”
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The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application by Toropov, Andrey A, Toropova, Alla P, Veselinović, Aleksandar M, Veselinović, Jovana B, Nesmerak, Karel, Raska, Jr, Ivan, Duchowicz, Pablo R, Castro, Eduardo A, Kudyshkin, Valentin O, Leszczynska, Danuta, Leszczynski, Jerzy

“…The theoretical predictions of endpoints related to nanomaterials are attractive and more efficient alternatives for their experimental determinations. Such…”
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Is there a relationship between sweet taste and seizures? Anticonvulsant and proconvulsant effects of non-nutritive sweeteners by Di Ianni, Mauricio E, Enrique, Andrea V, Del Valle, María E, Aldana, Blanca, Rosella, María A, Rocha, Luisa, Castro, Eduardo A, Bruno-Blanch, Luis E, Talevi, Alan

“…From a virtual screening campaign, a number of artificial and natural sweeteners were predicted as potential anticonvulsant agents with protective effects in…”
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Foodinformatics: Quantitative Structure‐Property Relationship Modeling of Volatile Organic Compounds in Peppers by Rojas, Cristian, Duchowicz, Pablo R., Castro, Eduardo A.

“…The aim of this work was the foodinformatic (chemoinformatic) modeling of volatile organic compounds (VOCs) of different samples of peppers based on a…”
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Systematic Comparison of the Performance of Different 2D and 3D Ligand-Based Virtual Screening Methodologies to Discover Anticonvulsant Drugs by Di Ianni, Mauricio E, Gantner, Melisa E, Ruiz, María E, Castro, Eduardo A, Bruno-Blanch, Luis E, Talevi, Alan

“…Virtual screening encompasses a wide range of computational approaches aimed at the high-throughput, cost-efficient exploration of chemical libraries or…”
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Foodinformatic prediction of the retention time of pesticide residues detected in fruits and vegetables using UHPLC/ESI Q-Orbitrap by Rojas, Cristian, Aranda, José F., Pacheco Jaramillo, Elisa, Losilla, Irene, Tripaldi, Piercosimo, Duchowicz, Pablo R., Castro, Eduardo A.

“…•Retention times of a large set of pesticide residues detected in fruits and vegetables using UHPLC/ESI Q-Orbitrap.•Filtering and curation of the Compound…”
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QSAR on aryl-piperazine derivatives with activity on malaria by Ibezim, Emmanuel, Duchowicz, Pablo R., Ortiz, Erlinda V., Castro, Eduardo A.

“…In this work we offer linear regression models on a set of aryl-piperazine derivatives that are obtained by exploring a pool containing 1497 Dragon molecular…”
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Sustainable urban metabolism as a link between bio-physical sciences and urban planning: The BRIDGE project by Chrysoulakis, Nektarios, Lopes, Myriam, San José, Roberto, Grimmond, Christine Susan Betham, Jones, Mike B., Magliulo, Vincenzo, Klostermann, Judith E.M., Synnefa, Afroditi, Mitraka, Zina, Castro, Eduardo A., González, Ainhoa, Vogt, Roland, Vesala, Timo, Spano, Donatella, Pigeon, Gregoire, Freer-Smith, Peter, Staszewski, Tomasz, Hodges, Nick, Mills, Gerald, Cartalis, Constantinos

“…► A bottom-up approach to urban metabolism based on energy, water, carbon, pollutants. ► Combining environmental observations and simulations with…”
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On the proposal of an Eddington ratio of natural energies, ε by Bucknum, Michael J., Castro, Eduardo A.

“…Eddington in 1923, first identified four dimensionless numbers, derived from combinations of the basic physical constants, which are known as the “Eddington…”
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QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents by Mullen, Laverne M.A., Duchowicz, Pablo R., Castro, Eduardo A.

“…We establish predictive Quantitative Structure–Activity Relationships for exploring the relationship between the structures of a new emerging family of small…”
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The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor by Toropova, Alla P., Duchowicz, Pablo R., Saavedra, Laura M., Castro, Eduardo A., Toropov, Andrey A.

“…We establish a QSPR analysis for the bioconcentration factor of 851 heterogeneous structural compounds. Linear models are proposed via two different…”
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Advances in the Replacement and Enhanced Replacement Method in QSAR and QSPR Theories by Mercader, Andrew G, Duchowicz, Pablo R, Fernández, Francisco M, Castro, Eduardo A

“…The selection of an optimal set of molecular descriptors from a much greater pool of such regression variables is a crucial step in the development of QSAR and…”
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Replacement Method and Enhanced Replacement Method Versus the Genetic Algorithm Approach for the Selection of Molecular Descriptors in QSPR/QSAR Theories by Mercader, Andrew G, Duchowicz, Pablo R, Fernández, Francisco M, Castro, Eduardo A

“…We compare three methods for the selection of optimal subsets of molecular descriptors from a much greater pool of such regression variables. On the one hand…”
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