TABLE 1.
Widely used chemical compound repositories along with content information about class of compounds they host and the size of repositories
| Database | Type | Size |
|---|---|---|
| PubChem (Wheeler et al., 2006) | Biologic activities of small molecules | ∼40,000,000 |
| Accelrys Available Chemicals Directory (ACD) (Accelrys, 2012) | Consolidated catalog from major chemical suppliers | ∼7,000,000 |
| PDBeChem (Dimitropoulos, 2006) | Ligands and small molecules referred in PDB | 14,572 |
| Zinc (Irwin and Shoichet, 2005) | Annotated commercially available compounds | ∼21,000,000 |
| LIGAND (Goto et al., 2002) | Chemical compounds with target and reactions data | 16,838 |
| DrugBank (Wishart et al., 2006) | Detailed drug data with comprehensive drug target information | 6711 |
| ChemDB (Chen et al., 2005, 2007) | Annotated commercially available molecules | ∼5,000,000 |
| WOMBAT Data base (World of Molecular BioAcTivity) (Ekins et al., 2007; Hristozov et al., 2007) | Bioactivity data for compounds reported in medicinal chemistry journals | 331,872 |
| MDDR (MDL Drug Data Report) (Hristozov et al., 2007) | Drugs under development or released; descriptions of therapeutic | 180,000 |
| 3D MIND (Mandal et al., 2009). | Molecules with target interaction and tumor cell line screen data | 100,000 |