[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 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.
Andreas
A
Dander
Laurin Aj
LA
Mueller
Ralf
R
Gallasch
Stephan
S
Pabinger
Frank
F
Emmert-Streib
Armin
A
Graber
UMIT, Division for Bioinformatics and Translational Research, Eduard Wallnoefer Zentrum 1, A-6060 Hall in Tyrol, Austria. matthias.dehmer@umit.at.
Matthias
M
Dehmer