Search Results - "de la vega, José Manuel García"

Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors by Rivera-Borroto, Oscar Miguel, Marrero-Ponce, Yovani, García-de la Vega, José Manuel, Grau-Ábalo, Ricardo del Corazón

“…Cluster algorithms play an important role in diversity related tasks of modern chemoinformatics, with the widest applications being in pharmaceutical industry…”
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Dunn's index for cluster tendency assessment of pharmacological data sets by Rivera-Borroto, Oscar Miguel, Rabassa-Gutiérrez, Mónica, Grau-Ábalo, Ricardo Del Corazón, Marrero-Ponce, Yovani, García-de la Vega, José Manuel

“…Cluster tendency assessment is an important stage in cluster analysis. In this sense, a group of promising techniques named visual assessment of tendency (VAT)…”
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Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO‑H in Solution by Hermosilla, Laura, Prampolini, Giacomo, Calle, Paloma, García de la Vega, José Manuel, Brancato, Giuseppe, Barone, Vincenzo

“…A computational strategy that combines both time-dependent and time-independent approaches is exploited to accurately model molecular dynamics and solvent…”
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Electron density deformations provide new insights into the spectral shift of rhodopsins by Hernández-Rodríguez, Erix Wiliam, Montero-Alejo, Ana Lilian, López, Rafael, Sánchez-García, Elsa, Montero-Cabrera, Luis Alberto, García de la Vega, José Manuel

“…Spectral shifts of rhodopsin, which are related to variations of the electron distribution in 11‐cis‐retinal, are investigated here using the method of…”
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Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids by Alvarez-Ginarte, Yoanna María, Montero-Cabrera, Luis Alberto, García-de la Vega, José Manuel, Bencomo-Martínez, Alberto, Pupo, Amaury, Agramonte-Delgado, Alina, Marrero-Ponce, Yovani, Ruiz-García, José Alberto, Mikosch, Hans

“…•We apply a QSAR model and a docking study in a heterogeneous data set of 269 AS.•The QSAR model for the AS explains structural features of the steroidal…”
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Molecular fingerprints based on Jacobi expansions of electron densities by López, Rafael, Martínez, Frank, de la Vega, José Manuel García

“…Molecular fingerprint indices are derived from Jacobi expansion of molecular electron density in a ball. Electron density computed in the linear combination of…”
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Searching conformational analysis of Asp residues through theoretical 3J vicinal coupling constants and Karplus equations by Botella, María, Ema, Ignacio, San Fabián, Jesús, García de la Vega, Jose Manuel

“…The dependence of the vicinal spin–spin coupling constants on the torsion side chain angle χ1 through the Karplus equations is considered for the study of the…”
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A theoretical approach to the solvation of brassinosteroids by Morera-Boado, Cercis, Alonso-Becerra, Esther, González-Jonte, Raúl, Montero-Cabrera, Luis Alberto, García-de-la-Vega, José Manuel

“…The interaction of three different brassinosteroids with water was studied by the Multiple Minima Hypersurface (MMH) procedure to model molecular interactions…”
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Theoretical advances on coefficients of relational agreement: application to cheminformatics as k-way biomolecular similarity measures by Rivera-Borroto, Oscar Miguel, García-de la Vega, José Manuel, Hernández-Díaz, Yoandy

“…We provide formal proofs on the partial ordering among chance‐corrected bivariate coefficients of relational agreement. Moreover, we prove that the…”
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Undersampling: case studies of flaviviral inhibitory activities by Barigye, Stephen J., García de la Vega, José Manuel, Castillo-Garit, Juan A.

“…Imbalanced datasets, comprising of more inactive compounds relative to the active ones, are a common challenge in ligand-based model building workflows for…”
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Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids by Alvarez-Ginarte, Yoanna María, Marrero-Ponce, Yovani, Ruiz-García, José Alberto, Montero-Cabrera, Luis Alberto, García De La Vega, Jose Manuel, Noheda Marin, Pedro, Crespo-Otero, Rachel, Zaragoza, Francisco Torrens, García-Domenech, Ramón

“…The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necessary the development of computational methods that shorten…”
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Generation of Basis Sets for Accurate Molecular Calculations: Application to Helium Atom and Dimer by Ema, Ignacio, Ramírez, Guillermo, López, Rafael, García de la Vega, José Manuel

“…A new approach for basis set generation is reported and tested in helium atom and dimer. The basis sets thus computed, named sigma, range from DZ to 5Z and…”
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Efficient Evaluation of Molecular Electrostatic Potential in Large Systems by Lopez, Rafael, Martinez, Frank, Ema, Ignacio, Garcia de la Vega, Jose Manuel, Ramirez, Guillermo

“…An algorithm for the efficient computation of molecular electrostatic potential is reported. It is based on the partition/expansion of density into (pseudo)…”
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Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets by Rivera-Borroto, Oscar Miguel, Garcia-de la Vega, Jose Manuel, Marrero-Ponce, Yovani, Grau, Ricardo

“…Research on similarity searching of cheminformatic data sets has been focused on similarity measures using fingerprints. However, nominal scales are the least…”
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Generative Adversarial Networks (GANs) Based Synthetic Sampling for Predictive Modeling by Barigye, Stephen J., García de la Vega, José M., Perez‐Castillo, Yunierkis

“…In the present report we evaluate the possible utility of the Generative Adversarial Networks (GANs) in mapping the chemical structural space for molecular…”
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Computational approaches to amino acid side-chain conformation using combined NMR theoretical and experimental results: leucine-67 in Desulfovibrio vulgaris flavodoxin by San Fabián, Jesús, Omar, Salama, García de la Vega, José Manuel

“…In this paper, we show that the combination of NMR theoretical and experimental results can help to solve the molecular structure of peptides, here it is used…”
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Extension of the AMBER force field for nitroxide radicals and combined QM/MM/PCM approach to the accurate determination of EPR parameters of DMPOH in solution by Hermosilla, Laura, Prampolini, Giacomo, Calle, Paloma, García de la Vega, José Manuel, Brancato, Giuseppe, Barone, Vincenzo

“…A computational strategy that combines both time-dependent and time-independent approaches is exploited to accurately model molecular dynamics and solvent…”
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Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation by San Fabián, Jesús, Ema, Ignacio, Omar, Salama, García de la Vega, Jose Manuel

“…Theoretical relationships between the vicinal spin-spin coupling constants (SSCCs) and the χ torsion angles have been studied to predict the conformations of…”
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The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids by Lage‐Estebanez, Isabel, del Olmo, Lourdes, López, Rafael, García de la Vega, José Manuel

“…Ionic liquids (ILs) play a key role in many chemical applications. As regards the theoretical approach, ILs show added difficulties in calculations due to the…”
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Searching conformational analysis of Asp residues through theoretical 3 J vicinal coupling constants and Karplus equations by Botella, María, Ema, Ignacio, San Fabián, Jesús, García de la Vega, Jose Manuel

“…Abstract The dependence of the vicinal spin–spin coupling constants on the torsion side chain angle χ 1 through the Karplus equations is considered for the…”
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