Target prediction utilising negative bioactivity data covering large chemical space

Table 3 Influence of sphere excluded molecules for targets with 1000 or more confirmed inactives

Uniprot	Precision	Recall	SE Precision	SE Recall	∆Precision	∆Recall
O75116	0.006	0.960	0.012	0.960	0.006	0.000
P00374	0.187	0.982	0.520	0.968	0.333	−0.014
P00797	0.174	1.000	0.297	0.982	0.124	−0.018
P08172	0.091	0.912	0.307	0.829	0.216	−0.082
P08908	0.134	0.850	0.159	0.833	0.025	−0.017
P09237	0.013	0.991	0.046	0.981	0.033	−0.009
P11511	0.096	0.970	0.358	0.975	0.261	0.004
P25024	0.750	0.414	0.750	0.414	0.000	0.000
P28221	0.220	0.849	0.251	0.847	0.031	−0.002
P28222	0.225	0.859	0.282	0.839	0.058	−0.020
P31645	0.010	1.000	0.153	0.914	0.143	−0.086
P34913	0.146	0.980	0.191	0.975	0.045	−0.005
P34972	0.048	0.931	0.366	0.813	0.318	−0.117
P34995	0.026	0.935	0.232	0.761	0.206	−0.174
P41146	0.086	0.971	0.210	0.953	0.125	−0.018
P43115	0.090	0.743	0.700	0.700	0.610	−0.043
Q14833	0.004	0.500	0.000	0.000	−0.004	−0.500
Q15722	0.180	0.923	0.362	0.836	0.181	−0.086
Q99572	0.081	0.627	0.142	0.591	0.061	−0.036
Q99705	0.087	0.969	0.306	0.881	0.218	−0.089

Sphere Excluded molecules improves precision of the models at the cost of recall

ISSN: 1758-2946