Biodiversity of small molecules--a new perspective in screening set selection.
Drug Discov Today
; 18(13-14): 674-80, 2013 Jul.
Article
en En
| MEDLINE
| ID: mdl-23454345
ABSTRACT
How is the 'diversity' of a compound set defined and how is the most appropriate compound subset identified for assay when screening the entire HTS deck is not an option? A common approach has so far been to cover as much of the chemical space as possible by screening a chemically diverse set of compounds. We show that, rather than chemical diversity, the biologic diversity of a compound library is an essential requirement for hit identification. We describe a simple and efficient approach for the design of a HTS library based on compound-target diversity. Biodiverse compound subsets outperform chemically diverse libraries regarding hit rate and the total number of unique chemical scaffolds present among hits. Specifically, by screening ~19% of a HTS collection, we expect to discover ~50-80% of all desired bioactive compounds.
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Farmacología
/
Preparaciones Farmacéuticas
/
Bibliotecas de Moléculas Pequeñas
/
Descubrimiento de Drogas
/
Ensayos Analíticos de Alto Rendimiento
/
Minería de Datos
/
Bases de Datos de Compuestos Químicos
Tipo de estudio:
Diagnostic_studies
/
Observational_studies
/
Screening_studies
Límite:
Animals
/
Humans
Idioma:
En
Revista:
Drug Discov Today
Asunto de la revista:
FARMACOLOGIA
/
TERAPIA POR MEDICAMENTOS
Año:
2013
Tipo del documento:
Article
País de afiliación:
Suiza