ChemMine Tools

Structural Similarity Search

Search is performed against the PubChem Compound Database or the ChEMBL database, using one of two algorithm and database options:

  • PubChem Fingerprint algorithm: Searches a "cleaned up" version of the PubChem Compound database (excluding some very similar compounds and some salts) by connecting to the PubChem web interface using the PubChem Fingerprint similarity measure.
  • ChEMBL Fingerprint algorithm: Searches the ChEMBL database.
  • EI algorithm: Searches the ChEMBL Compound database using the EI Search algorithm (Cao et. al. 2010) with an atom pair (AP) similarity measure.