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Table 5 Modelled expectations of fragment matching to sets of chemicals

From: Low potency toxins reveal dense interaction networks in metabolism

   AM 7 atoms 14 atoms 21 atoms
AF NF NM 50 200 611 2000 50 200 611 2000 50 200 611 2000
3 62   0.356 0.177 0.076 0.024 0.292 0.136 0.041 0.019 0.245 0.084 0.048 0.012
4 318   0.571 0.273 0.101 0.021 0.465 0.202 0.063 0.022 0.356 0.127 0.039 0.011
5 1363   0.832 0.561 0.321 0.119 0.702 0.448 0.240 0.092 0.611 0.335 0.164 0.064
6 9240   0.975 0.904 0.771 0.529 0.899 0.760 0.581 n/m 0.852 0.674 0.476 n/m
  1. AF – number of (non-hydrogen) atoms in the fragment set. NF – number of fragments in the chemical space containing AF atoms. NM – number of test molecules in the test set. AM – number of atoms in the molecules in the test set. Cells show the fraction of Fragments that are not found in at least one of the Molecules in the test set. n/m = not modelled