A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening.

Berenger, Francois; Voet, Arnout; Lee, Xiao Yin; Zhang, Kam Yj

Berenger, Francois; Voet, Arnout; Lee, Xiao Yin; Zhang, Kam Yj.

Afiliación

Berenger F; Zhang Initiative Research Unit, Institute Laboratories, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
Voet A; Zhang Initiative Research Unit, Institute Laboratories, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
Lee XY; Zhang Initiative Research Unit, Institute Laboratories, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
Zhang KY; Zhang Initiative Research Unit, Institute Laboratories, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.

J Cheminform ; 6: 23, 2014.

Article en En | MEDLINE | ID: mdl-24887178

Palabras clave

ACPC; Cross-correlation; Ligand-based virtual screening; Linear binning; Partial charges; RTI molecular descriptor; Spatial auto-correlation

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Tipo de estudio: Diagnostic_studies / Guideline / Prognostic_studies / Screening_studies Idioma: En Revista: J Cheminform Año: 2014 Tipo del documento: Article País de afiliación: Japón

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