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Similarity Measure

  • Database similarity searching normally uses 2D fingerprint with the Tanimoto coefficient
  • There are very many different similarity coefficients that can be used to determine the similarity of a pair of fingerprints

    Notes:

    Chemical similarity searching usually uses 2D fingerprint, that is, bit string with the Tanimoto coefficient. And it seems to work reasonably well, in terms of both efficiency and effectiveness. However, there are many different similarity coefficients that can be used to decide the similarity of a query and a compound from a fingerprint database. Most of these coefficients come from information retrieval.