Search Results - "Montero, Alina"

A Novel Approach for the Virtual Screening and Rational Design of Anticancer Compounds by Estrada, Ernesto, Uriarte, Eugenio, Montero, Alina, Teijeira, Marta, Santana, Lourdes, De Clercq, Erik

“…A topological substructural approach to molecular design (TOSS-MODE) has been introduced for the selection and design of anticancer compounds. A quantitative…”
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A novel non-stochastic quadratic fingerprints-based approach for the ‘in silico’ discovery of new antitrypanosomal compounds by Montero-Torres, Alina, Vega, María Celeste, Marrero-Ponce, Yovani, Rolón, Miriam, Gómez-Barrio, Alicia, Escario, José Antonio, Arán, Vicente J., Martínez-Fernández, Antonio R., Meneses-Marcel, Alfredo

“…A non-stochastic quadratic fingerprints-based approach is introduced to classify and design, in a rational way, new antitrypanosomal compounds. A data set of…”
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Synthesis of New Pyrazole and Pyrimidine Steroidal Derivatives by Rivera, Daniel G., Peseke, Klaus, Jomarrón, Isabel, Montero, Alina, Molina, Reinaldo, Coll, Francisco

“…The synthesis of steroidal heterocycles containing the pyrazole and pyrimidine ring fused to the 16,17-position of the steroid nucleus is reported…”
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Ligand-Based Virtual Screening and in Silico Design of New Antimalarial Compounds Using Nonstochastic and Stochastic Total and Atom-Type Quadratic Maps by Marrero-Ponce, Yovani, Iyarreta-Veitía, Maité, Montero-Torres, Alina, Romero-Zaldivar, Carlos, Brandt, Carlos A, Ávila, Priscilla E, Kirchgatter, Karin, Machado, Yanetsy

“…Malaria has been one of the most significant public health problems for centuries. It affects many tropical and subtropical regions of the world. The…”
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A computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices by Marrero-Ponce, Yovani, Machado-Tugores, Yanetsy, Pereira, David Montero, Escario, José Antonio, Barrio, Alicia Gómez, Nogal-Ruiz, Juan José, Ochoa, Carmen, Arán, Vicente J, Martínez-Fernández, Antonio R, Sánchez, Rory N García, Montero-Torres, Alina, Torrens, Francisco, Meneses-Marcel, Alfredo

“…Computational approaches are developed to design or rationally select, from structural databases, new lead trichomonacidal compounds. First, a data set of 111…”
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Non-stochastic and stochastic linear indices of the ‘molecular pseudograph’s atom adjacency matrix’: application to ‘in silico’ studies for the rational discovery of new antimalarial compounds by Marrero Ponce, Yovani, Montero-Torres, Alina, Romero Zaldivar, Carlos, Iyarreta Veitía, Maité, Mayón Peréz, Mariuchy, García Sánchez, Rory N.

“…[Display omitted] Malaria is one of the most deadly diseases, affecting million of people especially in developing countries. Because of the rapidly increasing…”
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Ligand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support by Castillo-Garit, Juan Alberto, Vega, Maria Celeste, Rolón, Miriam, Marrero-Ponce, Yovani, Gómez-Barrio, Alicia, Escario, José A., Bello, Alfredo Alvarez, Montero, Alina, Torrens, Francisco, Pérez-Giménez, Facundo, Arán, Vicente J., Abad, Concepción

“…Two-dimensional bond-based linear indices and linear discriminant analysis are used in this report to perform a quantitative structure–activity relationship…”
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Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis by Castillo-Garit, Juan Alberto, Vega, Maria C., Rolon, Miriam, Marrero-Ponce, Yovani, Kouznetsov, Vladimir V., Torres, Diego Fernando Amado, Gómez-Barrio, Alicia, Bello, Alfredo Alvarez, Montero, Alina, Torrens, Francisco, Pérez-Giménez, Facundo

“…Herein we present results of a quantitative structure–activity relationship (QSAR) studies to classify and design, in a rational way, new antitrypanosomal…”
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Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds by Marrero-Ponce, Yovani, Meneses-Marcel, Alfredo, Rivera-Borroto, Oscar M., García-Domenech, Ramón, De Julián-Ortiz, Jesus Vicente, Montero, Alina, Escario, José Antonio, Barrio, Alicia Gómez, Pereira, David Montero, Nogal, Juan José, Grau, Ricardo, Torrens, Francisco, Vogel, Christian, Arán, Vicente J.

“…Trichomonas vaginalis ( Tv ) is the causative agent of the most common, non-viral, sexually transmitted disease in women and men worldwide. Since 1959,…”
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New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors by Meneses-Marcel, Alfredo, Rivera-Borroto, Oscar M, Marrero-Ponce, Yovani, Montero, Alina, Machado Tugores, Yanetsy, Escario, José Antonio, Gómez Barrio, Alicia, Montero Pereira, David, Nogal, Juan José, Kouznetsov, Vladimir V, Ochoa Puentes, Cristian, Bohórquez, Arnold R, Grau, Ricardo, Torrens, Francisco, Ibarra-Velarde, Froylán, Arán, Vicente J

“…Bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis (LDA) were used to discover novel lead…”
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Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug by Vega, María Celeste, Rolón, Miriam, Montero-Torres, Alina, Fonseca-Berzal, Cristina, Escario, José Antonio, Gómez-Barrio, Alicia, Gálvez, Jorge, Marrero-Ponce, Yovani, Arán, Vicente J.

“…Chagas disease chemotherapy, currently based on only two drugs, nifurtimox and benznidazole, is far from satisfactory and therefore the development of new…”
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Synthesis of Substituted 1-\C\-Phenyl-D-Tetritols and 1-C-(1H-Pyrazol-4-yl)-D-tetritols by Ring Transformation of 2-Formylglycals by Montero, Alina, Michalik, Manfred, Feist, Holger, Reinke, Helmut, Rudloff, Ivo, Peseke, Klaus

“…2-Formylglycals 1a,b reacted with dialkyl 3-oxoglutarates in the presence of base to furnish the…”
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Activity of a hydroxybibenzyl bryophyte constituent against Leishmania spp. and Trypanosoma cruzi: In silico, in vitro and in vivo activity studies by Roldos, Virginia, Nakayama, Hector, Rolón, Miriam, Montero-Torres, Alina, Trucco, Fernando, Torres, Susana, Vega, Celeste, Marrero-Ponce, Yovanni, Heguaburu, Viviana, Yaluff, Gloria, Gómez-Barrio, Alicia, Sanabria, Luis, Ferreira, Maria Elena, Rojas de Arias, Antonieta, Pandolfi, Enrique

“…The synthesis and potent antiprotozoal activity of 14-hydroxylunularin, a natural hydroxybibenzyl bryophyte constituent is reported. 14-Hydroxylunularin was…”
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Synthesis of Substituted 1-\C-Phenyl-D-Tetritols and 1-C-(1H-Pyrazol-4-yl)-D-tetritols by Ring Transformation of 2-Formylglycals 1 1 by Montero, Alina, Michalik, Manfred, Feist, Holger, Reinke, Helmut, Rudloff, Ivo, Peseke, Klaus

“…2-Formylglycals 1a,b reacted with dialkyl 3-oxoglutarates in the presence of base to furnish the…”
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SYNTHESIS OF PRECURSORS FOR NEW PYRIMIDINE ACYCLO-C-NUCLEOSIDE ANALOGUES BY RING TRANSFORMATION OF 2-FORMYLGALACTAL 1-2 by Montero, Alina, Feist, Holger, Michalik, Manfred, Quincoces, José, Peseke, Klaus

“…Reactions of 2-formylgalactal 1, presented as an unsaturated sugar derivative with push-pull functionalization, with guanidinium and amidinium salts,…”
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Antiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones by Martins Alho, Miriam A., Marrero-Ponce, Yovani, Barigye, Stephen J., Meneses-Marcel, Alfredo, Machado Tugores, Yanetsy, Montero-Torres, Alina, Gómez-Barrio, Alicia, Nogal, Juan J., García-Sánchez, Rory N., Vega, María Celeste, Rolón, Miriam, Martínez-Fernández, Antonio R., Escario, José A., Pérez-Giménez, Facundo, Garcia-Domenech, Ramón, Rivera, Norma, Mondragón, Ricardo, Mondragón, Mónica, Ibarra-Velarde, Froylán, Lopez-Arencibia, Atteneri, Martín-Navarro, Carmen, Lorenzo-Morales, Jacob, Cabrera-Serra, Maria Gabriela, Piñero, Jose, Tytgat, Jan, Chicharro, Roberto, Arán, Vicente J.

“…Flowchart illustrating how the individual classifiers are fused into the ensemble classifier through a voting system in order to discovery new antiprotozoan…”
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SYNTHESIS OF PRECURSORS FOR NEW PYRIMIDINE ACYCLO- C -NUCLEOSIDE ANALOGUES BY RING TRANSFORMATION OF 2-FORMYLGALACTAL by Montero, Alina, Feist, Holger, Michalik, Manfred, Quincoces, José, Peseke, Klaus

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A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: Outcomes of in silico studies supported by experimental results by Meneses-Marcel, Alfredo, Marrero-Ponce, Yovani, Machado-Tugores, Yanetsy, Montero-Torres, Alina, Pereira, David Montero, Escario, José Antonio, Nogal-Ruiz, Juan José, Ochoa, Carmen, Arán, Vicente J., Martínez-Fernández, Antonio R., García Sánchez, Rory N.

“…A computational (virtual) screening test to identify potential trichomonacidals has been developed. Molecular structures of trichomonacidal and…”
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Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds by Montero-Torres, Alina, García-Sánchez, Rory N., Marrero-Ponce, Yovani, Machado-Tugores, Yanetsy, Nogal-Ruiz, Juan J., Martínez-Fernández, Antonio R., Arán, Vicente J., Ochoa, Carmen, Meneses-Marcel, Alfredo, Torrens, Francisco

“…In order to explore the ability of non-stochastic quadratic indices to encode chemical information in antimalarials, four quantitative models for the…”
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New ligand-based approach for the discovery of antitrypanosomal compounds by Vega, María Celeste, Montero-Torres, Alina, Marrero-Ponce, Yovani, Rolón, Miriam, Gómez-Barrio, Alicia, Escario, José Antonio, Arán, Vicente J., Nogal, Juan José, Meneses-Marcel, Alfredo, Torrens, Francisco

“…The antitrypanosomal activity of 10 already synthesized compounds was in silico predicted as well as in vitro and in vivo explored against Trypanosoma cruzi…”
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