ChemDB / Supplements / Comparison: Database System Comparisons
Supplements		Download		Implementation		Analysis		Comparison

These tables compare some of the features and annotation of a select number of publicly available databases. Particular features / annotations designated with a V instead of an X are included only if supplied by a vendor. This list of annotations / features is by no means comprehensive. Note: because our database (CDB) links directly to both Harvard Chembank and PubChem, all annotations of those databases are accessible to CDB users. Different features reflect differing goals of each database. Clearly several features, such as the number of compounds, are evolving rapidly.

Data Availability zinc chembank pubchem chemdb Downloadable (Full) X X X Downloadable (Subsets) X X X X Link to ChemBank X X Link to Medline X V Link to PDB X Link to PubChem X X Size (millions) ~3.4 ~1 ~1 ~4 Training Datasets X Queries zinc chembank pubchem chemdb New Search Development X Open Source Utilities Statistical Significance X by 2D Consensus X by 2D Similarity X X X by 2D Sub / Super-Structure X X X X by Drug Relevant Properties X X X by Name X X by Vendor X X Annotations zinc chembank pubchem chemdb 3D Coordinates (predicted) X X CAS # X V Chiral Atoms X X Chiral Bonds X X Desolvation Energy X X Experimental LogP X V Functional Groups X X H-Bond Donors / Acceptors X X IUPAC Name X X V Isomer Configurations up to 16 Literature Information X V Molecular Formula X X X X Molecular Weight X X X X Net Charge X Predicted LogP X X Price V Rigid Fragments X X Screening Data X Synonymous Names X X V Vendor Annotations V Vendor Catalog # X X X

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