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

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 i...

Full description

Saved in:
Bibliographic Details
Published in:Source code for biology and medicine 2013-11, Vol.8 (1), p.22-22, Article 22
Main Authors: Dander, Andreas, Mueller, Laurin Aj, Gallasch, Ralf, Pabinger, Stephan, Emmert-Streib, Frank, Graber, Armin, Dehmer, Matthias
Format: Article
Language:English
Subjects:
Analysis
Brief Reports
Chemistry
Molecular biology
Molecular structure
Online databases
Study and teaching
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. 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.
ISSN:1751-0473
1751-0473
DOI:10.1186/1751-0473-8-22