Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

@inproceedings{Bajusz2015WhyIT,
  title={Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?},
  author={D{\'a}vid Bajusz and Anita R{\'a}cz and K{\'a}roly H{\'e}berger},
  booktitle={J. Cheminformatics},
  year={2015}
}
BACKGROUND Cheminformaticians are equipped with a very rich toolbox when carrying out molecular similarity calculations. A large number of molecular representations exist, and there are several methods (similarity and distance metrics) to quantify the similarity of molecular representations. In this work, eight well-known similarity/distance metrics are compared on a large dataset of molecular fingerprints with sum of ranking differences (SRD) and ANOVA analysis. The effects of molecular size… CONTINUE READING
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