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

Andreas Dander, Laurin A J Mueller, Ralf Gallasch, Stephan Pabinger, Frank Emmert-Streib, Armin Graber, Matthias Dehmer

    Research output: Contribution to journalArticleScientificpeer-review

    4 Citations (Scopus)

    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.

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

    Keywords

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

    ASJC Scopus subject areas

    • Information Systems
    • Computer Science Applications
    • Information Systems and Management
    • Health Informatics

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