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Mapping fragmental drug-likeness in the MoStBioDat environment: intramolecular hydrogen bonding motifs in ß-ketoenols.
Bak, Andrzej; Magdziarz, Tomasz; Kurczyk, Agata; Polanski, Jaroslaw.
Afiliación
  • Bak A; Department of Organic Chemistry, Institute of Chemistry, University of Silesia, PL, Katowice, Poland. abak@us.edu.pl
Comb Chem High Throughput Screen ; 14(7): 560-9, 2011 Aug.
Article en En | MEDLINE | ID: mdl-21592072
ABSTRACT
A detailed knowledge of hydrogen bond geometry and its directional preferences is vital for in silico investigations of the ligand-receptor short-range non-covalent interactions. The spatial arrangement of the carbonyl and hydroxyl groups seems to determine the capability of ß-ketoenol derivatives to recognize the surrounding environment by forming inter- and intra-molecular hydrogen bonds (IHB). In the current study we examined the application of the MoStBioDat platform for a massive database screening of the IHB motifs in ß-ketoenol subunits (O=C-C=C-OH). Then, the virtual 3D structural data derived from ZINC and PubChem repository were compared to the experimentally determined CSD data. Differences specific for each database were discovered, which indicated inaccuracies in the simulated data.
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Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Bases de Datos Factuales / Cetonas Idioma: En Revista: Comb Chem High Throughput Screen Asunto de la revista: BIOLOGIA MOLECULAR / QUIMICA Año: 2011 Tipo del documento: Article País de afiliación: Polonia
Buscar en Google
Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Bases de Datos Factuales / Cetonas Idioma: En Revista: Comb Chem High Throughput Screen Asunto de la revista: BIOLOGIA MOLECULAR / QUIMICA Año: 2011 Tipo del documento: Article País de afiliación: Polonia