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Based on different similarities, various molecular fingerprint systems were used for identifying novel drug targets.
(5) and (6), respectively, in the specific sub-region R I. The features exhibit different similarities with the original data.
The ComboT [37, 38] similarity measure, which is defined as the arithmetic sum of the ST and CT scores, allows one to consider the two different similarities simultaneously.
In [31], the fusion of different similarities was achieved by projecting all similarities in a multi-dimensional space, where the dimensionality of this space was the number of similarities considered.
Because website input attributes can have very different similarities and still be related, we deploy two methods for automatically selecting the optimal cut heights, one unsupervised and one supervised.
The distributions of different similarities Fig. 1 shows that for four fingerprints (166 MACCS Keys, PHFP4, 3D ROCS, and ECFP6), 0.56% had a similarity above 0.7 for the MACCS keys, 0.31% had similarity above 0.4 for PHFP4, 0.88% had similarity above 1.2 Tanimoto Combo score for ROCS, 0.24% had similarity above 0.3 for ECFP6.
Similar(49)
Samples were classified into 3 groups: indistinguishable (similarity >97%), similar (similarity 95%97%% with fingerprint patterns displaying 1 2 band differences), and different (similarity <95% with >2 band differences) (12 ).
Results showed similar patterns in the comparison of the different similarity measures.
It is also possible to use different similarity metrics to optimise the search results, for example if globally similar hits are desirable or rather those with local similarity.
Prior works show poor stability under different similarity windows.
Different similarity measures are defined to quantify the matching degree.
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