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Table 2 Effect of using multiple conformers per compound on 3-D neighboring.

From: PubChem3D: Similar conformers

  Diverse Conformer Count
  1 3 5 7 10
Average Query Conformers per compound 1.0 2.7 4.1 5.4 7.2
Average Search Conformers per compound 1.0 3.0 4.9 6.7 9.4
Total Compound Pairs (billions) 110 110 110 110 110
Total Conformer Pairs (billions) 110 866 2,200 4,010 7,510
Conformer Pairs per Compound Pair 1.0 7.9 20.0 36.4 68.1
Total 3-D Compound Neighbors (millions) 1.82 3.75 5.06 6.02 7.05
Total 3-D Conformer Neighbors (millions) 1.82 6.06 10.75 15.50 22.33
Ratio of Conformer/Compound Neighbors 1.0 1.6 2.1 2.6 3.2
Average Compound 3-D Neighbors per Compound 432 889 1,200 1,428 1,673
Average Conformer 3-D Neighbors per Conformer 432 541 621 677 734
Total Search Time (days) 8.2 68.5 163.1 296.9 564.9
  1. Growth of unique 3-D neighbors as a function of diverse conformer count for the 4,218 chemical structures (Query) with known biological function when neighbored against the entire "live" PubChem3D contents (Search) of 26,157,365 small molecules.