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Source Code Biol Med. 2013 Nov 13;8(1):22. doi: 10.1186/1751-0473-8-22.

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

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1
UMIT, Division for Bioinformatics and Translational Research, Eduard Wallnoefer Zentrum 1, A-6060 Hall in Tyrol, Austria. matthias.dehmer@umit.at.

Abstract

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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