Results for CAPRI round 08 target T23

M.F. Lensink and S.J. Wodak

Comments, suggestions, questions: lensink(at)scmbb.ulb.ac.be

Text version of this file.

Results for:

Number of analysed predictions: 68

Clashes threshold filtering: 197.82
Average: 66.23
StdDev: 65.80
Sequence Identity threshold filtering: 70.0

Eliminated 7, remaining 61 predictions

Removed predictions:

(nclash > 197.82)
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)
unbound 0.444 0.809 0.860 0.860 0.279 0.279 4927.4 1.106 937 2.218 2.143 3.304 2.38 97.60 1.831 1.832 clashes,medium
interface 0.489 0.823 0.860 0.860 0.338 0.338 5256.6 1.950 1139 2.739 2.339 3.464 2.38 97.60 1.831 1.832 clashes,medium
T23_P01.M10 0.022 0.976 0.702 0.667 0.167 0.174 3866.7 5.739 302 20.221 12.051 12.772 85.86 97.60 1.831 1.832 clashes,incorrect
T23_P01.M04 0.000 1.000 0.491 0.491 0.364 0.364 3289.2 19.669 244 29.447 14.854 15.509 104.08 97.60 1.831 1.832 clashes,incorrect
T23_P01.M05 0.015 0.987 0.316 0.316 0.673 0.667 3675.0 31.807 322 38.778 13.601 14.325 97.99 97.60 1.831 1.832 clashes,incorrect
T23_P01.M02 0.015 0.987 0.386 0.386 0.607 0.600 3922.9 34.949 265 44.285 17.037 18.089 123.94 97.60 1.831 1.832 clashes,incorrect
T23_P01.M06 0.000 1.000 0.228 0.228 0.759 0.759 3922.3 45.260 223 54.064 26.063 27.711 172.94 97.60 1.831 1.832 clashes,incorrect

Eliminated 0, remaining 61 predictions

Removed predictions:

(seqid < 70.0)
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)

Incorrect predictions 63, remaining -2 predictions

Incorrect predictions:

((f(nat) < 0.1) || ((L_rmsd > 10.0) && (I_rmsdbb > 4.0)))
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)
T23_P04.M06 0.163 0.703 0.421 0.439 0.226 0.219 2365.1 11.403 7 14.003 4.825 5.497 32.86 97.60 1.867 1.873 incorrect
T23_P03.M07 0.141 0.641 0.474 0.474 0.100 0.129 1900.8 15.541 6 17.776 5.448 6.011 33.20 97.60 1.831 1.832 incorrect
T23_P06.M05 0.015 0.979 0.614 0.614 0.186 0.167 2958.0 12.942 65 20.692 10.280 10.954 72.48 97.60 1.831 1.832 incorrect
T23_P03.M08 0.118 0.704 0.509 0.491 0.171 0.243 2339.7 18.056 5 20.880 7.140 7.702 39.49 97.60 1.831 1.832 incorrect
T23_P06.M04 0.007 0.989 0.561 0.561 0.200 0.200 2676.4 9.725 49 22.581 12.161 12.764 89.06 97.60 1.831 1.832 incorrect
T23_P05.M08 0.000 1.000 0.000 0.386 1.000 0.154 1726.4 10.549 61 25.149 18.255 19.385 105.49 95.40 1.838 1.839 incorrect
T23_P02.M02 0.007 0.985 0.614 0.649 0.186 0.159 2790.5 7.506 9 28.617 19.795 20.728 156.34 97.60 1.827 1.832 incorrect
T23_P04.M02 0.000 1.000 0.509 0.491 0.147 0.151 2231.9 8.853 3 28.918 19.053 19.928 151.64 97.60 1.863 1.860 incorrect
T23_P02.M10 0.007 0.979 0.491 0.368 0.151 0.250 2041.3 7.114 7 28.959 21.125 22.064 170.09 97.60 1.839 1.833 incorrect
T23_P02.M08 0.007 0.982 0.456 0.386 0.133 0.214 2121.6 7.992 8 28.966 20.960 21.902 168.19 97.60 1.839 1.833 incorrect
T23_P02.M06 0.007 0.983 0.544 0.404 0.114 0.233 2118.8 5.909 8 29.267 22.033 22.946 179.03 97.60 1.833 1.836 incorrect
T23_P02.M04 0.007 0.984 0.456 0.421 0.161 0.200 1979.8 7.044 7 29.535 21.768 22.749 172.95 97.60 1.833 1.829 incorrect
T23_P02.M09 0.000 1.000 0.509 0.386 0.194 0.241 2147.9 9.334 18 29.678 21.806 22.767 176.81 97.60 1.833 1.834 incorrect
T23_P04.M04 0.007 0.983 0.421 0.404 0.200 0.207 2026.4 13.063 7 29.717 19.327 20.249 138.85 97.60 1.848 1.847 incorrect
T23_P04.M01 0.000 1.000 0.561 0.561 0.086 0.086 2151.3 12.805 11 30.799 21.431 22.405 176.59 97.60 1.851 1.865 incorrect
T23_P03.M06 0.000 1.000 0.386 0.561 0.267 0.111 2179.8 11.134 8 30.921 21.157 22.175 170.17 97.60 1.831 1.832 incorrect
T23_P03.M05 0.000 1.000 0.368 0.404 0.192 0.115 1479.0 16.338 6 31.801 21.660 22.631 173.93 97.60 1.831 1.832 incorrect
T23_P07.M04 0.022 0.976 0.597 0.491 0.209 0.364 3091.6 15.014 159 32.958 21.031 21.884 166.68 97.60 1.831 1.832 incorrect
T23_P07.M09 0.000 1.000 0.158 0.298 0.719 0.575 2679.1 28.886 193 33.139 16.422 17.367 66.22 97.60 1.831 1.832 incorrect
T23_P05.M09 0.000 1.000 0.070 0.316 0.886 0.455 2463.7 21.615 102 34.165 19.750 21.107 154.16 95.40 1.866 1.839 incorrect
T23_P01.M09 0.000 1.000 0.456 0.474 0.297 0.289 2884.9 25.877 153 35.504 19.147 20.030 125.16 97.60 1.831 1.832 incorrect
T23_P05.M10 0.000 1.000 0.053 0.351 0.919 0.524 2685.8 24.034 150 35.737 19.815 21.206 155.12 95.40 1.826 1.839 incorrect
T23_P01.M07 0.000 1.000 0.316 0.316 0.419 0.400 2567.4 31.845 148 38.506 16.749 17.373 104.40 97.60 1.831 1.832 incorrect
T23_P03.M04 0.000 1.000 0.088 0.210 0.844 0.556 2040.2 32.822 5 41.690 21.029 22.166 137.30 97.60 1.831 1.832 incorrect
T23_P03.M01 0.015 0.967 0.439 0.351 0.194 0.259 2090.6 37.460 8 42.622 15.419 16.139 85.19 97.60 1.831 1.832 incorrect
T23_P01.M08 0.000 1.000 0.298 0.298 0.585 0.585 2917.4 34.339 138 43.898 17.265 18.282 125.15 97.60 1.831 1.832 incorrect
T23_P06.M07 0.000 1.000 0.175 0.175 0.756 0.750 2769.7 34.306 36 44.757 25.043 26.099 161.52 97.60 1.831 1.832 incorrect
T23_P01.M03 0.015 0.979 0.263 0.281 0.571 0.556 2606.0 35.901 86 45.136 17.780 18.807 125.21 97.60 1.831 1.832 incorrect
T23_P05.M05 0.000 1.000 0.088 0.298 0.853 0.485 2081.8 40.260 69 46.762 19.029 19.976 130.28 95.40 1.838 1.839 incorrect
T23_P04.M08 0.000 1.000 0.140 0.140 0.765 0.758 2141.9 39.919 3 47.431 17.097 17.948 120.08 97.60 1.876 1.889 incorrect
T23_P03.M02 0.000 1.000 0.386 0.175 0.154 0.583 1852.6 41.296 5 47.678 15.105 15.937 112.59 97.60 1.831 1.832 incorrect
T23_P03.M03 0.000 1.000 0.368 0.281 0.125 0.385 1537.5 41.895 7 47.862 16.570 17.358 99.50 97.60 1.831 1.832 incorrect
T23_P06.M01 0.000 1.000 0.123 0.123 0.841 0.841 3128.6 41.917 43 48.595 19.745 20.671 124.34 97.60 1.831 1.832 incorrect
T23_P07.M06 0.000 1.000 0.456 0.210 0.350 0.721 2932.3 43.885 139 49.072 18.155 19.057 92.14 97.60 1.831 1.832 incorrect
T23_P04.M03 0.000 1.000 0.140 0.158 0.805 0.780 2390.5 42.166 13 49.446 19.560 20.446 131.91 97.60 1.918 1.919 incorrect
T23_P06.M02 0.000 1.000 0.140 0.105 0.809 0.864 3221.5 42.642 69 50.540 23.606 25.170 157.86 97.60 1.831 1.832 incorrect
T23_P07.M02 0.022 0.975 0.737 0.316 0.045 0.609 3386.7 42.843 157 51.302 17.475 18.128 133.22 97.60 1.831 1.832 incorrect
T23_P07.M01 0.000 1.000 0.105 0.105 0.850 0.833 3066.8 45.879 172 51.475 17.610 18.763 108.53 97.60 1.831 1.832 incorrect
T23_P07.M03 0.000 1.000 0.210 0.140 0.700 0.784 2747.8 44.286 90 51.889 20.289 20.821 126.08 97.60 1.831 1.832 incorrect
T23_P02.M05 0.000 1.000 0.018 0.123 0.968 0.750 1522.6 47.724 4 54.560 23.262 24.518 127.95 97.60 1.839 1.837 incorrect
T23_P01.M01 0.000 1.000 0.175 0.193 0.800 0.784 3417.6 51.280 192 54.967 22.130 23.363 87.14 97.60 1.831 1.832 incorrect
T23_P04.M05 0.000 1.000 0.088 0.088 0.881 0.886 2288.4 52.039 6 55.084 22.766 24.107 73.61 97.60 1.865 1.865 incorrect
T23_P05.M04 0.000 1.000 0.000 0.035 1.000 0.909 1676.0 47.314 52 55.231 24.279 25.523 163.66 95.40 1.838 1.839 incorrect
T23_P06.M08 0.000 1.000 0.018 0.105 0.977 0.842 2962.6 49.114 57 56.464 25.775 27.314 157.61 97.60 1.831 1.832 incorrect
T23_P04.M07 0.000 1.000 0.105 0.105 0.812 0.806 2070.7 48.750 6 56.697 20.814 22.063 158.55 97.60 1.866 1.867 incorrect
T23_P06.M03 0.000 1.000 0.105 0.140 0.861 0.809 3220.8 49.581 69 56.869 23.606 25.170 157.86 97.60 1.831 1.832 incorrect
T23_P07.M05 0.000 1.000 0.193 0.158 0.766 0.795 3212.4 49.245 165 57.586 21.660 22.880 174.88 97.60 1.831 1.832 incorrect
T23_P02.M07 0.000 1.000 0.018 0.140 0.972 0.771 1896.7 53.573 4 58.641 25.932 27.483 116.42 97.60 1.835 1.840 incorrect
T23_P02.M01 0.000 1.000 0.088 0.088 0.861 0.872 1956.9 54.742 5 58.926 25.398 26.881 102.58 97.60 1.837 1.838 incorrect
T23_P04.M10 0.000 1.000 0.088 0.088 0.875 0.868 2111.7 55.570 4 58.938 25.455 26.905 90.40 97.60 1.856 1.863 incorrect
T23_P07.M07 0.000 1.000 0.105 0.158 0.867 0.786 3021.4 51.698 124 59.401 21.828 22.794 177.89 97.60 1.831 1.832 incorrect
T23_P04.M09 0.000 1.000 0.070 0.053 0.882 0.912 2304.0 52.450 6 59.971 23.196 24.590 162.48 97.60 1.862 1.861 incorrect
T23_P06.M09 0.000 1.000 0.105 0.105 0.870 0.870 3518.9 55.916 63 60.141 26.093 27.506 93.76 97.60 1.831 1.832 incorrect
T23_P02.M03 0.000 1.000 0.123 0.018 0.774 0.964 1631.1 56.658 3 60.870 25.484 26.976 102.71 97.60 1.838 1.838 incorrect
T23_P05.M06 0.000 1.000 0.404 0.088 0.179 0.849 2252.5 56.145 98 61.240 18.018 18.887 129.09 95.40 1.836 1.839 incorrect
T23_P07.M08 0.000 1.000 0.088 0.088 0.884 0.868 2855.1 56.753 87 61.646 26.594 27.774 102.90 97.60 1.831 1.832 incorrect
T23_P06.M06 0.000 1.000 0.035 0.035 0.961 0.961 3372.0 57.984 67 61.755 26.732 28.413 87.19 97.60 1.831 1.832 incorrect
T23_P06.M10 0.000 1.000 0.105 0.018 0.842 0.977 2961.0 58.022 57 63.895 25.775 27.314 157.61 97.60 1.831 1.832 incorrect
T23_P05.M07 0.000 1.000 0.368 0.000 0.250 1.000 2071.8 59.696 132 65.231 17.467 18.125 127.62 95.40 1.850 1.839 incorrect
T23_P07.M10 0.000 1.000 0.105 0.070 0.846 0.895 2643.8 62.758 132 67.331 27.128 28.462 104.59 97.60 1.831 1.832 incorrect
T23_P05.M02 0.000 1.000 0.000 0.000 1.000 1.000 2002.5 65.317 96 69.981 25.289 26.868 145.14 95.40 1.837 1.839 incorrect
T23_P05.M03 0.000 1.000 0.000 0.000 1.000 1.000 1915.8 66.359 103 71.102 25.752 27.600 130.19 95.40 1.875 1.839 incorrect
T23_P05.M01 0.000 1.000 0.158 0.000 0.757 1.000 2419.9 70.916 76 74.387 25.673 27.054 100.23 95.40 1.853 1.839 incorrect

Acceptable predictions 0, remaining -2 predictions

Acceptable predictions:

(((f(nat) >= 0.1) && (f(nat) < 0.3)) && ((L_rmsd <= 10.0) || (I_rmsdbb <= 4.0)) || ((f(nat) >= 0.3) && (L_rmsd > 5.0) && (I_rmsdbb > 2.0)))
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)

Medium predictions 0, remaining -2 predictions

Medium predictions:

((((f(nat) >= 0.3) && (f(nat) < 0.5)) && ((L_rmsd <= 5.0) || (I_rmsdbb <= 2.0))) || ((f(nat) >= 0.5) && (L_rmsd > 1.0) && (I_rmsdbb > 1.0)))
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)

High quality predictions 1, remaining -3 predictions

High quality predictions:

((f(nat) >= 0.5) && ((L_rmsd <= 1.0) || (I_rmsdbb <= 1.0)))
prediction f(nat) f(non-nat) f(IR) f(OP) IA d(L) nclash L_rmsd I_rmsdBB I_rmsdSC theta(L) seq ID M_rmsd classification source
(ligand) (receptor) (ligand) (receptor) (ligand) (receptor)
capri_23_xray 1.000 0.000 1.000 1.000 0.000 0.000 4017.1 0.000 18 0.000 0.000 0.000 0.00 100.00 0.000 0.000 high