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Exact(5)

There did not appear to be any marked differences in the sizes of the active molecules retrieved by the two approaches.

After all n searches have been executed X s (t) = O s *m*t, i.e., the molecules retrieved by s searches constitute a fraction O s of all the molecules retrieved.

The figures listed in Table 1 are the percentage (mean and standard deviation) of the active molecules retrieved by both SUM-OKA and TAN or by only one of these two search methods.

There are often marked differences between the various activity classes comprising a dataset but the plots are at one in showing that the precision (see Experimental section) is very low for molecules retrieved by just a few searches but that it then increases very rapidly as the number of searches moves towards the maximum.

Table 1 Overlap of actives (mean and standard deviation) in the top-1% search outputs from SUM-OKA and TAN searches: percentage of active molecules retrieved by both SUM-OKA and TAN ("Overlap") or only by one of these two search methods.

Similar(55)

Sets of 25 searches using either the same reference structure and 25 different similarity measures (similarity fusion) or 25 different reference structures and the same similarity measure (group fusion) show that large numbers of unique molecules are retrieved by just a single search, but that the numbers of unique molecules decrease very rapidly as more searches are considered.

Here, s*X s is the total number of molecules already retrieved by s searches, and thus s*X s /m*t is the fraction of the complete set of retrieved molecules that has been previously retrieved by s searches.

hence it is equal to the probability that the current search returns one of the molecules previously retrieved by s searches.

The sliced agarose plugs containing DNA fragments were placed into dialysis membranes (Spectrum laboratories, Rancho Dominguez, USA) and large DNA molecules were retrieved by electroelution under the condition of 6 V/cm with 30 second pulse time at 12°C for 3 hours.

It will be seen that the same basic pattern of behaviour is obtained for all of the activity classes, viz a very large number of molecules that are retrieved by just a single search, and then rapidly decreasing numbers of molecules as more searches are considered.

The low precision values observed towards the right-hand parts of the Figures 7 and 8 plots follow naturally from the discussion above since if the 25 reference structures in a GF search are quite disparate then it is unlikely that many, or even any, molecules will be retrieved by large numbers of these reference structures.

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