[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

doi:10.1186/1751-0473-8-22

[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^*

^*Corresponding author for this work

Private University for Health Sciences, Medical Informatics and Technology
Innsbruck Medical University
Oncotyrol GmbH
Queen's University Belfast

Research output: Contribution to journal › Article › peer-review

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 language	English
Article number	22
Journal	Source Code for Biology and Medicine
Volume	8
DOIs	https://doi.org/10.1186/1751-0473-8-22
Publication status	Published - 13 Nov 2013
Externally published	Yes

Keywords

Chemical databases
Molecular descriptors
PubChem
QSAR
QSPR

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10.1186/1751-0473-8-22

Cite this

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title = "[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem",

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",

author = "Andreas Dander and Mueller, \{Laurin A.J.\} and Ralf Gallasch and Stephan Pabinger and Frank Emmert-Streib and Armin Graber and Matthias Dehmer",

year = "2013",

month = nov,

day = "13",

doi = "10.1186/1751-0473-8-22",

language = "English",

volume = "8",

journal = "Source Code for Biology and Medicine",

issn = "1751-0473",

publisher = "BioMed Central Ltd",

}

TY - JOUR

T1 - [COMMODE] a large-scale database of molecular descriptors using compounds from PubChem

AU - Dander, Andreas

AU - Mueller, Laurin A.J.

AU - Gallasch, Ralf

AU - Pabinger, Stephan

AU - Emmert-Streib, Frank

AU - Graber, Armin

AU - Dehmer, Matthias

PY - 2013/11/13

Y1 - 2013/11/13

N2 - 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.

AB - 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.

KW - Chemical databases

KW - Molecular descriptors

KW - PubChem

KW - QSAR

KW - QSPR

UR - https://www.scopus.com/pages/publications/84887399081

U2 - 10.1186/1751-0473-8-22

DO - 10.1186/1751-0473-8-22

M3 - Article

AN - SCOPUS:84887399081

SN - 1751-0473

VL - 8

JO - Source Code for Biology and Medicine

JF - Source Code for Biology and Medicine

M1 - 22

ER -

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

Abstract

Keywords

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