Database molecules

The database contains a total of 190,000 small molecules, which are divided into 23 sub libraries. Each sub library focuses on a specific target or target class. These targets include enzymes such as aminoacyltransferases, hydrolases, isomerases, kinases, ligases, lyases, oxidoreductases, phosphatases, proteases, transferases, and phosphodiesterases. It also includes membrane receptors such as βAmyloid A4 protein, Family A GPCR, Family B GPCR, Family C GPCR, Frizzled family GPCR, Taste family GPCR, σOpioid receptor, and Thrombopoietin receptor. Additionally, there are ion channels (voltage-gated and ligand-gated) and an epigenetic regulator.

Here is the breakdown of the subsets within the library:

Aminoacyltransferases (3008 compounds)

Beta amyloid A4 protein (4617 compounds)

Epigenetics (9196 compounds)

GPCR Family A (24763 compounds)

GPCR Family B (9320 compounds)

GPCR Family С (5071′ compounds)

GPCR Frizzled family (3434 compounds)

GPCR Taste family (2675 compounds)

Hydrolases (14588 compounds)

Isomerases (1206 compounds)

Kinases (18350 compounds)

Ligand-gated (9028 compounds)

Ligases (11828 compounds)

Lyases (19530 compounds)

Oxidoreductases (8812 compounds)

Phosphatases (15354 compounds)

Phosphodiesterases (13154 compounds)

Proteases (22863 compounds)

Sigma Opioid receptors (8724 compounds)

Thrombopoietin receptors (4908 compounds)

Toll-like and Il-1 receptors (3536 compounds)

Transferases (23001 compounds)

Voltage-gated (17952 compounds)

This library is based on ChemDiv’s database of molecules, which are annotated by target or target class and activity. The activity annotation follows the ChEMBL hierarchy, with activities of ≤10 μM. The library encompasses over 800,000 molecules and 6 million activity records. The selection of target classes included in the library is based on statistically significant numbers of active molecules within each class.

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