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Fig. 6 | Journal of Cheminformatics

Fig. 6

From: Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes

Fig. 6

Clustering performance in the function of the similarity threshold. On each figure shown are the sensitivity and specificity values associated with the determined t α , i.e. the ‘obvious’ local maximum to choose. Dashed vertical line indicates the location of t α on the x-axis. a In the case of the SCL dataset both sensitivity and specificity values meet the ideal value of 1 over a range of similarity thresholds (0.19 ≤ t ≤ 0.27 and at t = 0.23). Please note that above t = 0.91 the similarity network only consists of singletons, therefore the respective experimental points are not displayed on the graph. b In the case of the WOMBAT dataset the value of sensitivity and specificity associated with t α  = 0.40 are 0.8689 and 0.9994, respectively. The deviation between these values and their observed maximum is acceptable. c In the case of the PubChem MLSMR dataset the sensitivity and specificity associated with t α  = 0.50 are 0.4905 and 0.9997, respectively. The deviation between these values and their observed maximum is acceptable

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