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[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem.
Dander, Andreas; Mueller, Laurin Aj; Gallasch, Ralf; Pabinger, Stephan; Emmert-Streib, Frank; Graber, Armin; Dehmer, Matthias.
Afiliación
  • Dehmer M; UMIT, Division for Bioinformatics and Translational Research, Eduard Wallnoefer Zentrum 1, A-6060 Hall in Tyrol, Austria. matthias.dehmer@umit.at.
Source Code Biol Med ; 8(1): 22, 2013 Nov 13.
Article en En | MEDLINE | ID: mdl-24225386
BACKGROUND: Molecular descriptors have been extensively used in the field of structure-oriented drug design and structural chemistry. They have been applied in QSPR and QSAR models to predict ADME-Tox properties, which specify essential features for drugs. Molecular descriptors capture chemical and structural information, but investigating their interpretation and meaning remains very challenging. RESULTS: This paper introduces a large-scale database of molecular descriptors called COMMODE containing more than 25 million compounds originated from PubChem. About 2500 DRAGON-descriptors have been calculated for all compounds and integrated into this database, which is accessible through a web interface at http://commode.i-med.ac.at.

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Source Code Biol Med Año: 2013 Tipo del documento: Article Pais de publicación: Reino Unido

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Source Code Biol Med Año: 2013 Tipo del documento: Article Pais de publicación: Reino Unido