Automated recycling of chemistry for virtual screening and library design.
J Chem Inf Model
; 52(7): 1777-86, 2012 Jul 23.
Article
en En
| MEDLINE
| ID: mdl-22657574
ABSTRACT
An early stage drug discovery project needs to identify a number of chemically diverse and attractive compounds. These hit compounds are typically found through high-throughput screening campaigns. The diversity of the chemical libraries used in screening is therefore important. In this study, we describe a virtual high-throughput screening system called Virtual Library. The system automatically "recycles" validated synthetic protocols and available starting materials to generate a large number of virtual compound libraries, and allows for fast searches in the generated libraries using a 2D fingerprint based screening method. Virtual Library links the returned virtual hit compounds back to experimental protocols to quickly assess the synthetic accessibility of the hits. The system can be used as an idea generator for library design to enrich the screening collection and to explore the structure-activity landscape around a specific active compound.
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Interfaz Usuario-Computador
/
Diseño de Fármacos
/
Bibliotecas de Moléculas Pequeñas
Tipo de estudio:
Diagnostic_studies
/
Screening_studies
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2012
Tipo del documento:
Article
País de afiliación:
Suecia