Which Coefficients Should One Use?
Coefficients that do well on their own tend also to do well in combination, e.g., Tanimoto and cosine.
Coefficients that do poorly on their own tend also to do poorly in combination, but this is not always the case
Russell/Rao (a/n) seems to do particularly well in combination as it is biased towards larger (active) molecules, in contrast to most other coefficients
More recent experiments give comparable results
- UNITY, Daylight and BCI fingerprints
- MDDR searches for several different activity classes