[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem.
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