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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.
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?