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

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...

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Detalles Bibliográficos
Autores principales: Dander, Andreas, Mueller, Laurin AJ, Gallasch, Ralf, Pabinger, Stephan, Emmert-Streib, Frank, Graber, Armin, Dehmer, Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2013
Materias:
Brief Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3831596/
https://www.ncbi.nlm.nih.gov/pubmed/24225386
http://dx.doi.org/10.1186/1751-0473-8-22
Descripción
Sumario: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.

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