Mostrando ítems 1-5 de 5

  • Ligand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support 

    Castillo Garit, Juan Alberto; Vega, Maria Celeste; Rolón, Miriam; Marrero Ponce, Yovani; Gómez Barrio, Alicia; Escario, José A.; Alvarez Bello, Alfredo; Montero Torres, Alina; Torrens, Francisco; Pérez Giménez, Facundo; Arán, Vicente J.; Abad, Concepción (2011)
    Two-dimensional bond-based linear indices and linear discriminant analysis are used in this report to perform a quantitative structureeactivity relationship study to identify new trypanosomicidal compounds. A database ...
  • New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors 

    Meneses Marcel, Alfredo; Rivera Borroto, Oscar Miguel; Marrero Ponce, Yovani; Montero Torres, Alina; Machado Tugores, Yanetsy; Escario, José Antonio; Gómez Barrio, Alicia; Montero Pereira, David; Nogal Ruiz, Juan José; Kouznetsov, Vladimir V.; Ochoa Puentes, Christian; Bohórquez, Arnaold R.; Grau Abalo, Ricardo; Torrens, Francisco; Ibarra Velarde, Froylán; Arán, Vicente J. (2008)
    Bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis (LDA) were used to discover novel lead trichomonacidals. The obtained LDA-based quantitative structure-activity ...
  • A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: outcomes of in silico studies supported by experimental results 

    Meneses Marcel, Alfredo; Marrero Ponce, Yovani; Machado Tugores, Yanetsy; Montero Torres, Alina; Montero Pereira, David; Escario, José Antonio; Nogal Ruiz, Juan José; Ochoa, Carmen; Arán, Vicente J.; Martínez Fernández, Antonio R.; García Sánchez, Rory N. (2005)
    A computational (virtual) screening test to identify potential trichomonacidals has been developed. Molecular structures of trichomonacidal and non-trichomonacidal drugs were represented using stochastic and non-stochastic ...
  • A novel non-stochastic quadratic fingerprints-based approach for the “in silico” discovery of new antitrypanosomal compounds 

    Montero Torres, Alina; Vega, María Celeste; Marrero Ponce, Yovani; Rolóm, Miriam; Gómez Barrio, Alicia; Escario, José Antonio; Arán, Vicente J.; Martinez Fernández, Antonio R.; Meneses Marcel, Alfredo (2005)
    A Non-Stochastic Quadratic Fingerprints-based approach is introduced to classify and design, in a rational way, new antitrypanosomal compounds. A data set of 153 organic-chemicals; 62 with antitrypanosomal activity and ...
  • A Computer-Based Approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices 

    Marrero Ponce, Yovani; Machado Tugores, Yanetsy; Pereira, David M.; Barrio, Alicia G.; Nogal Ruiz, Juan J.; Montero Torres, Alina; Meneses Marcel, Alfredo; Torrens, Francisco; Martinez Fernández, Antonio R.; Garcia Sánchez, Rory; Escario, José A.; Aran, Vicente J.; Ochoa, Carmen (2005)
    Computational approaches are developed to design or rationally select, from structural databases, new lead trichomonacidal compounds. First, a data set of 111 compounds was split (design) into training and predicting series ...

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