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

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Details

Original languageEnglish
Article number22
JournalSource Code for Biology and Medicine
Volume8
DOIs
Publication statusPublished - 13 Nov 2013
Publication typeA1 Journal article-refereed

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.

Keywords

  • Chemical databases, Molecular descriptors, PubChem, QSAR, QSPR