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. 2022 Apr 26;13(20):6039–6053. doi: 10.1039/d2sc01588a

Similarity based model performance on test set. As control, templates were randomly selected and ranked. Mean and standard deviation of three independent, random runs are shown.

Top-n Similarity Random
Average (%) Average ± SD (%)
1 17 4 ± 1
3 39 9 ± 2
5 51 13 ± 2
10 71 17 ± 2
20 86 21 ± 2