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Table 6 Diversity evaluation for diverse and random subsets

From: Mining collections of compounds with Screening Assistant 2

  Diverse Random 1 Random 2
Scaffold% 84% 61% 63%
Framework% 52% 44% 44%
MACCS    
Avg. pairwise 0.44 0.48 0.48
Avg. NN 0.76 0.88 0.88
Max. sim. 0.80 1.00 1.00
Pubchem    
Avg. pairwise 0.48 0.50 0.50
Avg. NN 0.82 0.87 0.87
Max. sim. 0.98 1.00 1.00
Indigo    
Avg. pairwise 0.26 0.29 0.29
Avg. NN 0.70 0.81 0.81
Max. sim. 1.00 1.00 1.00
  1. The percentage of scaffolds and frameworks are reported for each library. The Tanimoto metric and three different fingerprints were also used to compute average pairwise similarity (Avg. pairwise), average nearest neighbor similarity (Avg. NN), and maximum pairwise similarity (Max. sim) within each library, using 3 different fingerprints that can be computed directly within SA2. These data were generated with the Similarity report and the Scaffold report of SA2.