Directions

• behavior of metrics; e.g.

  • on combining or subsetting datasets
  • other similarity functions - same or different?

• calibration of metrics with chemists’ perception

• other fingerprints

  • BCI, MACCS,Tripos

• 3D information

• use of modal similarities as dataset parameters for correlation or classification

• how to discover the congruence between molecular similarity and biological function

Notes: