Towards the Bioassay Activity Landscape Modeling in Compound Databases
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| Natura: | Artículo científico |
| Lingua: | en |
| Pubblicazione: |
Sociedad Química de México
2012
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| _version_ | 1876424798296342528 |
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| author | José Luis Medina-Franco |
| author_facet | José Luis Medina-Franco |
| contents | Towards the Bioassay Activity Landscape Modeling in Compound Databases José Luis Medina-Franco Jacob Waddell Multidisciplinaria (Ciencias Naturales y Exactas) Chemical space Drug discovery Chemoinformatics Molecular data bases Structure multiple Activity Similarity (SmAS) maps Public compound databases annotated with biological activity are increasingly being used in drug discovery programs. A prominent example is of such databases is Pub Chem. Herein, we introduce an approach to systematically characterize the structure-bioassay activityrelationships in PubChem using the concept of bioassay activity landscape. This strategy is general and can be applied to any data sescreened 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. 2012 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47523306014 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.2 Vol.56 |
| format | Artículo científico |
| id | redalyc_47523306014 |
| institution | Redalyc |
| language | en |
| publishDate | 2012 |
| publisher | Sociedad Química de México |
| spellingShingle | Towards the Bioassay Activity Landscape Modeling in Compound Databases José Luis Medina-Franco Multidisciplinaria (Ciencias Naturales y Exactas) Chemical space Drug discovery Chemoinformatics Molecular data bases Structure multiple Activity Similarity (SmAS) maps Towards the Bioassay Activity Landscape Modeling in Compound Databases José Luis Medina-Franco Jacob Waddell Multidisciplinaria (Ciencias Naturales y Exactas) Chemical space Drug discovery Chemoinformatics Molecular data bases Structure multiple Activity Similarity (SmAS) maps Public compound databases annotated with biological activity are increasingly being used in drug discovery programs. A prominent example is of such databases is Pub Chem. Herein, we introduce an approach to systematically characterize the structure-bioassay activityrelationships in PubChem using the concept of bioassay activity landscape. This strategy is general and can be applied to any data sescreened 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. 2012 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47523306014 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.2 Vol.56 |
| title | Towards the Bioassay Activity Landscape Modeling in Compound Databases |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) Chemical space Drug discovery Chemoinformatics Molecular data bases Structure multiple Activity Similarity (SmAS) maps |
| url | https://www.redalyc.org/articulo.oa?id=47523306014 |