SciELO - Scientific Electronic Library Online

 
vol.56 número2Silver Precipitation Using Sodium Dithionite in Cyanide MediaEfficient and Convenient Reduction of Organic Carbonyl Compounds to their Corresponding Alcohols by Zn(BH4)2/Charcoal in THF índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados

Revista

Articulo

Indicadores

Links relacionados

  • No hay artículos similaresSimilares en SciELO

Compartir


Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X

Resumen

MEDINA-FRANCO, José Luis  y  WADDELL, Jacob. Towards the Bioassay Activity Landscape Modeling in Compound Databases. J. Mex. Chem. Soc [online]. 2012, vol.56, n.2, pp.163-168. ISSN 1870-249X.

Public compound databases annotated with biological activity are increasingly being used in drug discovery programs. A prominent example is of such databases is PubChem. Herein, we introduce an approach to systematically characterize the structure-bioassay activity relationships in PubChem using the concept of bioassay activity landscape. This strategy is general and can be applied to any data set screened across multiple bioassays. We also present a visual representation of the chemical space of an in-house data set using a recently developed web-based public tool.

Palabras clave : Chemical space; chemoinformatics; drug discovery; molecular databases; Structure multiple Activity Similarity (SmAS) maps.

        · resumen en Español     · texto en Inglés     · Inglés ( pdf )

 

Creative Commons License Todo el contenido de esta revista, excepto dónde está identificado, está bajo una Licencia Creative Commons