Skip to main content

Table 1 Analysis of chemical compound similarities in order to highlight the difference of the chemical activity for the TETRATOX dataset

From: Using Pareto points for model identification in predictive toxicology

f sim /diff activ 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7
0 1 2 2 2 2 2 2 2
0.1 3 13 27 44 51 62 70 79
0.2 6 112 220 335 431 512 585 655
0.3 16 318 617 933 1213 1474 1719 1928
0.4 32 720 1402 2081 2701 3297 3840 4328
0.5 66 1380 2726 4042 5227 6437 7536 8547
f sim / diff activ 0.8 0.9 1 1.1 1.2 1.3 1.4 1.5
0 2 2 2 2 2 2 2 2
0.1 84 90 93 96 99 103 104 104
0.2 700 753 782 801 827 842 849 858
0.3 2106 2278 2412 2507 2621 2715 2784 2821
0.4 4763 5160 5526 5837 6119 6360 6575 6724
0.5 9481 10362 11167 11840 12488 13082 13589 14004
Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us