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Then, we use affinity propagation method [13] to cluster the ligands by the similarities of each pair of fingerprints.
Using these ranks, for each pair of fingerprints A and B one can calculate the net difference between the number of times A performed better than B minus the number of times it performed worse.
A unique pair of fingerprints is taken (as fingerprint of sender and receiver) from a subset (i.e., DB1 or DB2 or DB3 or DB4) of a specific FVC to generate a genuine key.
Using the data from a single repetition of the Riniker Landrum benchmark, the following comparison value was used for each pair of fingerprints A and B: the net difference between the number of protein targets for which the evaluation method for fingerprint A was better than fingerprint B minus the number of targets where it was worse.
Similar(56)
A unique shuffle key (pseudo random number) is used for a unique pair of fingerprint images.
All remaining pairs of fingerprints in the same subset of the same FVC database are taken to generate impostor keys with respect to that genuine key.
To investigate this, Riniker and Landrum included five pairs of fingerprints as both the default length (1024 bits) and a long form (16,384 bits).
In a second step, 91 post-hoc pairwise Friedman tests were performed to determine which pairs of fingerprints show a statistically significant difference.
Pairs of fingerprints with no statistically significant difference are marked with "X", pairs with an adjusted p-value distribution around the confidence level α with "o", and pairs with a statistically significant difference with "-".
To evaluate if the performance of these fingerprints significantly differ from one another or not, the student t tests (at confidence interval of 0.95) were performed for all the possible pairs of fingerprints (Additional file 1: Tables S1 and S2).
In order to increase the number of users, a hierarchical structure is produced by assigning a pair of the fingerprint sequences to a user.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com