Skip to main content

Table 5 Efficiency of the quadrupole filter

From: PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

  Diverse Conformer Count
  1 3 5 7 10
Total Conformer Pairs (billions) 110 866 2,200 4,010 7,510
CT Feature Filter 65.7% 64.8% 65.0% 64.9% 64.7%
CT Volume Filter 0.2% 0.2% 0.2% 0.2% 0.2%
ST Volume Filter 2.9% 2.7% 2.6% 2.5% 2.4%
Filter 6.3% 6.1% 5.9% 5.9% 5.9%
Filter 0.7% 0.7% 0.7% 0.7% 0.7%
Filter 0.4% 0.4% 0.4% 0.4% 0.4%
Alignment Recycling Fingerprint 2.0% 2.2% 2.2% 2.2% 2.3%
Alignment Recycling Overlap 21.5% 22.8% 22.8% 23.1% 23.3%
Filtering Time 1.3% 1.2% 1.2% 1.2% 1.1%
Alignment Recycling Time 75.8% 84.1% 86.1% 87.3% 88.9%
Superposition Optimization Time 12.4% 9.3% 8.5% 7.8% 7.0%
Other Overhead Time 10.5% 5.4% 4.2% 3.7% 3.1%
  1. Relative performance of 3-D neighboring upon the addition of quadrupole filtering 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.