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

Source Code for Biology and Medicine

Matthias Dehmer⁴  Armin Graber⁴  Frank Emmert-Streib²  Stephan Pabinger¹  Ralf Gallasch³  Laurin AJ Mueller⁴  Andreas Dander³ 

[1] Biocenter Innsbruck, Division for Bioinformatics, Innsbruck Medical University, Innrain 80-82, A-6020 Innsbruck, Austria;Computational Biology and Machine Learning Laboratory, Center for Cancer Research and Cell Biology, School of Medicine, Dentistry and Biomedical Sciences, Queen’s University Belfast, 97 Lisburn Road, Belfast BT9 7BL, UK;Oncotyrol, Center for Personalized Medicine, Karl-Kapferer-Straße 5, A-6020 Innsbruck, Austria;UMIT, Division for Bioinformatics and Translational Research, Eduard Wallnoefer Zentrum 1, A-6060 Hall in Tyrol, Austria

关键词: QSPR;    QSAR;    PubChem;    Molecular descriptors;    Chemical databases;   

Others  :  803895
DOI  :  10.1186/1751-0473-8-22

 received in 2013-08-30, accepted in 2013-10-29,  发布年份 2013

【 摘 要 】

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 webcite.

【 授权许可】

   
2013 Dander et al.; licensee BioMed Central Ltd.

【 图 表 】

Figure 1.

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