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Result

  • In general, some improvement in performance when fusing 2-4 coefficients but thereafter drops away.
  • The formulae of the coefficients generally involve the sizes (number of bits) of the molecules that are being compared.
  • If actives are ranked in increasing order of the mean numbers of bits per active structure then
  • - The Forbes coefficient does best in search for smaller bioactives.
  • - The Rusell-Rao coefficient does best in searches for larger bioactives.

    Notes:

    In general, there is some improvement in performance in terms of numbers of actives retrieved in the top 5% of the ranking when fusing 2-4 coefficients. In general, there is an improvement rate between 5% to 10%. In one unique instant, the improvement rate is 20%. The results also showed that the Forbes coefficient does best in search for smaller actives and the Rusell_Rao coefficient does best in searches for larger actives. The formulae of the coefficients involve the number of bits of the molecules that are being compared. So, is there a relationship between bit size and molecular size?