Results for CAPRI round 08 target T22

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: 60

Clashes threshold filtering: 44.83
Average: 16.68
StdDev: 14.07
Sequence Identity threshold filtering: 70.0

Eliminated 5, remaining 55 predictions

Removed predictions:

(nclash > 44.83)
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 0.600 0.314 0.750 0.800 0.077 0.111 1120.7 0.593 75 1.418 1.268 2.251 0.85 95.60 1.279 0.862 clashes,medium
interface 0.625 0.265 0.750 0.800 0.077 0.111 1071.6 1.182 59 1.748 1.311 2.239 0.85 95.60 1.279 0.862 clashes,medium
T22_P06.M01 0.050 0.972 0.312 0.350 0.773 0.781 1828.0 31.697 56 35.640 12.749 14.139 156.72 95.60 1.280 0.862 clashes,incorrect
T22_P06.M08 0.000 1.000 0.500 0.250 0.600 0.800 1531.5 34.252 56 37.392 10.015 11.138 144.06 95.60 1.280 0.862 clashes,incorrect
T22_P06.M03 0.000 1.000 0.562 0.050 0.609 0.962 1778.2 36.656 53 40.508 13.453 14.127 142.34 95.60 1.280 0.862 clashes,incorrect

Eliminated 0, remaining 55 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 54, remaining 1 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)
T22_P04.M05 0.150 0.867 0.625 0.650 0.375 0.235 1333.3 5.637 35 12.977 7.223 8.150 82.73 95.60 1.280 0.862 incorrect
T22_P05.M10 0.000 1.000 0.000 0.800 1.000 0.304 1611.6 3.354 31 15.628 9.152 10.924 169.33 100.00 1.426 0.945 incorrect
T22_P06.M06 0.000 1.000 0.000 0.950 1.000 0.240 1659.6 4.008 40 16.124 9.595 11.117 151.03 95.60 1.280 0.862 incorrect
T22_P04.M07 0.000 1.000 0.000 0.750 1.000 0.250 1349.3 1.576 14 16.872 10.248 11.466 176.39 95.60 1.281 0.862 incorrect
T22_P03.M09 0.000 1.000 0.062 0.700 0.947 0.263 1191.6 2.326 4 16.986 10.111 11.191 178.53 92.60 1.280 0.862 incorrect
T22_P05.M07 0.000 1.000 0.000 0.550 1.000 0.389 1124.7 8.801 6 18.067 10.132 11.561 152.17 100.00 1.328 0.949 incorrect
T22_P04.M03 0.000 1.000 0.375 0.750 0.684 0.250 1333.4 3.072 17 19.187 11.250 11.820 164.67 95.60 1.281 0.862 incorrect
T22_P04.M01 0.025 0.975 0.125 0.800 0.900 0.200 1372.2 3.902 6 19.494 11.368 11.866 172.89 95.60 1.281 0.862 incorrect
T22_P03.M02 0.200 0.714 0.375 0.450 0.500 0.308 872.5 22.508 6 27.022 8.033 8.876 119.21 92.60 1.280 0.862 incorrect
T22_P03.M04 0.000 1.000 0.000 0.500 1.000 0.286 1070.7 21.542 2 27.642 12.205 13.755 179.39 92.60 1.280 0.862 incorrect
T22_P02.M04 0.000 1.000 0.562 0.150 0.438 0.875 1413.7 32.600 5 32.703 11.037 11.815 17.03 95.50 1.256 0.865 incorrect
T22_P02.M01 0.000 1.000 0.688 0.300 0.522 0.760 1589.6 30.502 8 33.630 9.012 10.118 119.94 95.50 1.238 0.865 incorrect
T22_P01.M09 0.025 0.973 0.375 0.350 0.667 0.682 1359.2 29.699 9 33.643 10.730 11.813 150.27 95.60 1.280 0.862 incorrect
T22_P05.M01 0.000 1.000 0.000 0.150 1.000 0.842 1284.4 32.057 25 34.297 14.514 15.784 93.15 100.00 1.361 0.953 incorrect
T22_P05.M09 0.000 1.000 0.250 0.050 0.778 0.947 1287.4 30.389 25 34.453 11.731 12.736 134.85 100.00 1.321 0.963 incorrect
T22_P01.M06 0.000 1.000 0.812 0.300 0.235 0.778 1153.3 33.588 16 34.718 8.905 9.823 67.52 95.60 1.280 0.862 incorrect
T22_P05.M06 0.025 0.975 0.375 0.300 0.714 0.739 1360.3 31.171 9 34.743 10.699 11.970 170.64 100.00 1.329 0.938 incorrect
T22_P01.M02 0.000 1.000 0.812 0.300 0.188 0.750 1296.9 33.608 15 34.953 9.009 9.912 74.56 95.60 1.279 0.862 incorrect
T22_P05.M04 0.000 1.000 0.375 0.300 0.700 0.769 1456.4 31.576 14 35.081 10.698 12.039 168.58 100.00 1.290 0.955 incorrect
T22_P01.M04 0.050 0.889 0.500 0.250 0.333 0.722 768.2 31.674 14 35.135 10.133 10.966 144.33 95.60 1.280 0.862 incorrect
T22_P05.M05 0.025 0.980 0.375 0.300 0.727 0.778 1607.4 31.726 16 35.240 10.840 12.152 173.68 100.00 1.374 0.956 incorrect
T22_P02.M03 0.050 0.969 0.688 0.300 0.560 0.769 1697.4 32.737 7 35.242 12.803 13.094 102.20 95.50 1.279 0.864 incorrect
T22_P06.M04 0.075 0.957 0.375 0.300 0.750 0.800 1787.7 32.467 43 36.341 12.613 14.037 157.00 95.60 1.280 0.862 incorrect
T22_P01.M01 0.050 0.959 0.250 0.300 0.789 0.786 1499.4 32.901 12 36.712 13.009 14.403 155.42 95.60 1.279 0.862 incorrect
T22_P03.M01 0.000 1.000 0.250 0.100 0.733 0.882 1170.9 35.791 5 36.870 13.285 14.677 61.71 92.60 1.280 0.862 incorrect
T22_P02.M06 0.000 1.000 0.562 0.250 0.500 0.762 1522.1 33.179 8 37.092 11.973 12.589 162.16 95.50 1.228 0.885 incorrect
T22_P02.M07 0.000 1.000 0.812 0.250 0.409 0.821 1830.3 34.150 5 37.361 13.446 13.969 123.05 95.50 1.253 0.860 incorrect
T22_P05.M08 0.000 1.000 0.062 0.000 0.938 1.000 1143.8 35.856 20 37.529 14.828 16.479 80.51 100.00 1.327 0.967 incorrect
T22_P01.M03 0.000 1.000 0.250 0.250 0.789 0.792 1179.0 33.920 16 37.838 12.265 13.531 123.97 95.60 1.280 0.862 incorrect
T22_P04.M04 0.025 0.983 0.812 0.250 0.350 0.800 1478.4 34.407 15 38.402 13.775 14.859 170.24 95.60 1.281 0.862 incorrect
T22_P02.M02 0.000 1.000 0.688 0.200 0.353 0.846 1368.2 36.686 16 38.441 9.647 10.732 90.79 95.50 1.250 0.852 incorrect
T22_P05.M02 0.000 1.000 0.000 0.100 1.000 0.913 1495.5 39.066 26 40.674 14.699 16.768 94.80 100.00 1.351 0.923 incorrect
T22_P05.M03 0.000 1.000 0.000 0.050 1.000 0.947 1234.8 37.849 7 41.093 14.468 16.351 148.40 100.00 1.413 0.948 incorrect
T22_P03.M08 0.000 1.000 0.000 0.000 1.000 1.000 1124.3 37.211 2 41.130 14.573 15.975 152.31 92.60 1.280 0.862 incorrect
T22_P03.M03 0.000 1.000 0.000 0.100 1.000 0.875 1013.4 38.566 2 41.711 15.196 16.805 148.12 92.60 1.280 0.862 incorrect
T22_P01.M08 0.000 1.000 0.750 0.150 0.000 0.850 926.3 39.829 14 41.877 11.413 12.810 99.14 95.60 1.280 0.862 incorrect
T22_P03.M05 0.000 1.000 0.000 0.050 1.000 0.947 1209.4 39.792 2 43.438 15.821 17.352 179.18 92.60 1.280 0.862 incorrect
T22_P06.M02 0.000 1.000 0.250 0.000 0.818 1.000 1567.9 42.029 34 43.801 15.155 16.877 99.27 95.60 1.280 0.862 incorrect
T22_P06.M07 0.000 1.000 0.375 0.000 0.684 1.000 1463.9 40.288 26 43.830 12.334 12.989 178.91 95.60 1.280 0.862 incorrect
T22_P01.M10 0.000 1.000 0.312 0.000 0.722 1.000 1148.8 43.291 21 44.382 14.029 15.848 62.28 95.60 1.280 0.862 incorrect
T22_P03.M10 0.000 1.000 0.000 0.050 1.000 0.929 1022.0 41.775 2 44.411 17.461 17.935 124.02 92.60 1.280 0.862 incorrect
T22_P04.M08 0.000 1.000 0.062 0.000 0.952 1.000 1622.6 43.110 27 44.669 15.948 17.765 88.10 95.60 1.281 0.862 incorrect
T22_P02.M09 0.000 1.000 0.062 0.000 0.950 1.000 1470.7 43.603 6 45.089 16.098 17.899 86.25 95.50 1.233 0.883 incorrect
T22_P04.M02 0.000 1.000 0.062 0.000 0.944 1.000 1411.9 43.696 12 46.197 15.667 17.347 118.05 95.60 1.281 0.862 incorrect
T22_P02.M05 0.000 1.000 0.000 0.000 1.000 1.000 1091.9 44.857 4 46.235 17.229 18.836 75.80 95.50 1.277 0.875 incorrect
T22_P04.M09 0.000 1.000 0.000 0.000 1.000 1.000 1287.0 46.578 13 47.311 17.284 19.044 60.28 95.60 1.281 0.862 incorrect
T22_P03.M07 0.000 1.000 0.000 0.000 1.000 1.000 1043.3 44.631 0 47.641 17.971 19.134 150.63 92.60 1.280 0.862 incorrect
T22_P06.M10 0.000 1.000 0.000 0.000 1.000 1.000 1346.8 44.934 28 47.659 17.101 18.548 132.38 95.60 1.280 0.862 incorrect
T22_P06.M05 0.000 1.000 0.875 0.000 0.263 1.000 1632.4 46.121 39 48.258 13.715 14.045 108.30 95.60 1.280 0.862 incorrect
T22_P02.M10 0.000 1.000 0.125 0.000 0.895 1.000 1396.5 44.726 1 48.514 16.667 18.397 176.09 95.50 1.216 0.877 incorrect
T22_P06.M09 0.000 1.000 0.250 0.000 0.750 1.000 1453.6 46.258 36 48.678 14.611 15.487 146.10 95.60 1.280 0.862 incorrect
T22_P03.M06 0.000 1.000 0.250 0.000 0.750 1.000 1471.8 47.844 4 49.912 16.273 17.899 105.48 92.60 1.280 0.862 incorrect
T22_P04.M10 0.000 1.000 0.000 0.000 1.000 1.000 1549.9 47.087 16 50.392 17.619 19.356 178.50 95.60 1.281 0.862 incorrect
T22_P02.M08 0.000 1.000 0.188 0.000 0.812 1.000 1024.2 50.526 4 50.992 18.076 19.198 48.76 95.50 1.239 0.883 incorrect

Acceptable predictions 3, 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)
T22_P01.M07 0.275 0.353 0.812 0.600 0.133 0.143 746.1 4.378 15 4.762 2.232 2.805 9.08 95.60 1.280 0.862 acceptable
T22_P04.M06 0.425 0.585 1.000 0.750 0.273 0.250 1502.0 4.175 9 5.854 3.113 3.833 25.72 95.60 1.280 0.862 acceptable
T22_P01.M05 0.200 0.619 0.750 0.700 0.143 0.176 937.6 4.576 22 9.009 5.117 5.903 53.76 95.60 1.280 0.862 acceptable

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_22_xray 1.000 0.000 1.000 1.000 0.000 0.000 1303.4 0.000 4 0.000 0.000 0.000 0.00 100.00 0.000 0.000 high