Low potency toxins reveal dense interaction networks in metabolism

BMC Systems Biology

Table 5 Modelled expectations of fragment matching to sets of chemicals

		A_M	7 atoms				14 atoms				21 atoms
A_F	N_F	N_M	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

A_F – number of (non-hydrogen) atoms in the fragment set. N_F – number of fragments in the chemical space containing A_F atoms. N_M – number of test molecules in the test set. A_M – 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

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