Response of NCI

Candidate Set:NCINCI Candidates from NCI 2 including 100 x CM
Training SetNCI_1NCI Dataset 80 x CA & 300 x CI
Descriptors2D_3_Point
Model TypeAdditive
Number of compounds returned480

 -3  -2  -1  0  1  2  3 
Top 10 active compounds:
IDScoreDescriptionBest
Worst Fragments
284398.1846196 CM 31 34 38 43 45 52 67 68 69 71
17951 17948 17947 17933 17932 17930 17929 17927 17926 17925
13355.951659017 CA 0 1 2 3 4 6 7 12 13 14
17896 17895 17888 17884 17880 17879 17877 17873 17869 17866
203319.566646443 CA 24 25 30 32 33 39 41 42 46 47
17896 17895 17888 17884 17880 17879 17877 17873 17869 17866
406319.566646441 CA 24 25 30 32 33 39 41 42 46 47
17896 17895 17888 17884 17880 17879 17877 17873 17869 17866
57291.460641039 CA 0 1 2 3 4 5 6 7 9 10
17898 17897 17896 17894 17893 17892 17891 17890 17889 17888
217280.226646440 CA 24 25 30 32 33 39 41 42 46 47
17896 17895 17884 17880 17879 17873 17869 17866 17857 17854
133279.188643408 CA 0 1 2 3 4 5 6 7 9 10
17898 17897 17895 17894 17893 17892 17891 17890 17889 17888
165263.622657733 CA 0 1 2 3 4 5 6 7 8 9
17898 17897 17894 17893 17892 17891 17890 17889 17887 17886
73261.788657732 CA 0 1 2 3 4 5 6 7 8 9
17898 17897 17894 17893 17892 17891 17890 17889 17887 17886
110253.633659922 CA 0 1 2 3 4 5 6 7 8 9
17898 17897 17894 17893 17892 17891 17890 17887 17886 17885

10 least active compounds:
IDScoreDescriptionBest
Worst Fragments
190.000624959 CI
3530.000634176 CA
3690.000659166 CI
870.000638633 CI
4120.000624960 CI
4800.000636922 CI
263-0.095629273 CA 17935
17935
168-0.113633005 CM 17935
17935
11-0.389636118 CI 17899 17903 17916 17919
17919 17916 17903 17899
320-0.586635193 CI 15284 15774 16025 16250 16545 16589 17142 17147 17169 17282
17973 17971 17968 17964 17960 17954 17950 17945 17944 17943


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Page Owner: Alberto Gobbi