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

Area of Science:

• Computational chemistry
• Cheminformatics
• Drug discovery

Background:

• Molecular descriptors are crucial for structure-oriented drug design and predicting ADME-Tox properties.
• Interpreting the meaning and significance of molecular descriptors remains a challenge.
• Quantitative Structure-Property Relationship (QSPR) and Quantitative Structure-Activity Relationship (QSAR) models rely heavily on molecular descriptors.

Purpose of the Study:

• To create a comprehensive database of molecular descriptors for a vast number of chemical compounds.
• To facilitate research in drug design and structural chemistry by providing easy access to molecular descriptor data.
• To support the development and application of QSPR and QSAR models.

Main Methods:

• Calculation of approximately 2500 DRAGON-descriptors for each compound.
• Integration of calculated descriptors into a large-scale database named COMMODE.
• Development of a web interface for accessing the COMMODE database.

Main Results:

• The COMMODE database contains over 25 million compounds sourced from PubChem.
• A significant number of DRAGON-descriptors have been computed and stored.
• A user-friendly web interface provides access to the extensive dataset.

Conclusions:

• COMMODE offers a valuable resource for researchers in drug design and cheminformatics.
• The database simplifies the process of obtaining and utilizing molecular descriptors.
• This resource can accelerate the discovery and development of new drugs and materials.