20 compounds in matrix
76 best compound-target hits listed
20 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T04 | T05 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC487 | 0.949 | 0.839 | 13 | 0.90 | 0.88 | 0.88 | 0.84 | 0.77 | 0.95 | 0.86 | 0.91 | 0.86 | 0.79 | 0.77 | 0.73 | 0.77 | |||||||
| TC484 | 0.944 | 0.872 | 4 | 0.85 | 0.86 | 0.94 | 0.83 | ||||||||||||||||
| TC369 | 0.940 | 0.836 | 8 | 0.86 | 0.72 | 0.79 | 0.94 | 0.91 | 0.79 | 0.79 | 0.89 | ||||||||||||
| TC483 | 0.934 | 0.883 | 4 | 0.83 | 0.87 | 0.93 | 0.89 | ||||||||||||||||
| TC488 | 0.927 | 0.878 | 3 | 0.79 | 0.92 | 0.93 | |||||||||||||||||
| TC489 | 0.923 | 0.851 | 3 | 0.82 | 0.81 | 0.92 | |||||||||||||||||
| TC488 | 0.923 | 0.880 | 5 | 0.87 | 0.92 | 0.92 | 0.81 | 0.88 | |||||||||||||||
| TC486 | 0.918 | 0.866 | 2 | 0.81 | 0.92 | ||||||||||||||||||
| TC489 | 0.898 | 0.848 | 8 | 0.88 | 0.84 | 0.87 | 0.88 | 0.77 | 0.83 | 0.80 | 0.90 | ||||||||||||
| TC48 | 0.898 | 0.898 | 1 | 0.90 | |||||||||||||||||||
| TC489 | 0.895 | 0.844 | 5 | 0.87 | 0.89 | 0.86 | 0.82 | 0.78 | |||||||||||||||
| TC484 | 0.894 | 0.864 | 2 | 0.83 | 0.89 | ||||||||||||||||||
| TC483 | 0.878 | 0.841 | 2 | 0.88 | 0.80 | ||||||||||||||||||
| TC484 | 0.872 | 0.872 | 1 | 0.87 | |||||||||||||||||||
| TC488 | 0.871 | 0.822 | 6 | 0.83 | 0.87 | 0.84 | 0.80 | 0.80 | 0.79 | ||||||||||||||
| TC483 | 0.868 | 0.799 | 2 | 0.87 | 0.73 | ||||||||||||||||||
| TC483 | 0.861 | 0.832 | 3 | 0.85 | 0.79 | 0.86 | |||||||||||||||||
| TC488 | 0.846 | 0.805 | 2 | 0.85 | 0.76 | ||||||||||||||||||
| TC484 | 0.844 | 0.844 | 1 | 0.84 | |||||||||||||||||||
| TC485 | 0.817 | 0.817 | 1 | 0.82 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC487 | T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -25.2548 | -0.994655 | 17 | 10 | Pose |
| TC484 | T10 native IFP available |
T10 selection_import_t10 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -29.0047 | -0.759112 | 19 | 13 | Pose |
| TC369 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.827 | native_similarity | final_rank_score | -29.1927 | -1.04114 | 17 | 13 | Pose |
| TC483 | T10 native IFP available |
T10 selection_import_t10 |
0.934 | 1.000 | 0.812 | native_similarity | final_rank_score | -18.6148 | -0.663494 | 19 | 16 | Pose |
| TC488 | T22 native IFP available |
T22 selection_import_t22 |
0.927 | 1.000 | 0.791 | native_similarity | final_rank_score | -29.8082 | -0.890462 | 22 | 11 | Pose |
| TC489 | T21 native IFP available |
T21 selection_import_t21 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -29.5472 | -0.724881 | 16 | 15 | Pose |
| TC488 | T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -30.7383 | -0.853319 | 20 | 12 | Pose |
| TC488 | T10 native IFP available |
T10 selection_import_t10 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -25.3763 | -0.790924 | 21 | 12 | Pose |
| TC486 | T21 native IFP available |
T21 selection_import_t21 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -22.3551 | -0.638651 | 16 | 6 | Pose |
| TC488 | T11 native IFP available |
T11 selection_import_t11 |
0.918 | 1.000 | 0.764 | native_similarity | final_rank_score | -22.4861 | -0.68189 | 14 | 7 | Pose |
| TC369 | T17 native IFP available |
T17 selection_import_t17 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -19.9233 | -0.782747 | 18 | 7 | Pose |
| TC487 | T12 native IFP available |
T12 selection_import_t12 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -28.624 | -1.01708 | 21 | 12 | Pose |
| TC489 | T22 native IFP available |
T22 selection_import_t22 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -30.6767 | -0.917323 | 24 | 12 | Pose |
| TC48 | T21 native IFP available |
T21 selection_import_t21 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -26.3104 | -0.977428 | 15 | 4 | Pose |
| TC487 | T01 native IFP available |
T01 selection_import_t01 |
0.897 | 1.000 | 0.704 | native_similarity | final_rank_score | -26.4298 | -0.900419 | 19 | 4 | Pose |
| TC489 | T10 native IFP available |
T10 selection_import_t10 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -24.4973 | -0.719835 | 17 | 9 | Pose |
| TC484 | T12 native IFP available |
T12 selection_import_t12 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -20.7375 | -0.706097 | 16 | 11 | Pose |
| TC369 | T21 native IFP available |
T21 selection_import_t21 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -25.0434 | -0.932927 | 17 | 12 | Pose |
| TC483 | T21 native IFP available |
T21 selection_import_t21 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -20.8061 | -0.620236 | 19 | 9 | Pose |
| TC489 | T08 native IFP available |
T08 selection_import_t08 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -28.2026 | -0.84556 | 16 | 7 | Pose |
| TC488 | T21 native IFP available |
T21 selection_import_t21 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -23.7371 | -0.744518 | 16 | 10 | Pose |
| TC489 | T02 native IFP available |
T02 selection_import_t02 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -23.0589 | -0.706716 | 21 | 7 | Pose |
| TC483 | T17 native IFP available |
T17 selection_import_t17 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -21.9448 | -0.56884 | 17 | 6 | Pose |
| TC487 | T07 native IFP available |
T07 selection_import_t07 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -34.8174 | -1.25321 | 16 | 5 | Pose |
| TC487 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -21.6384 | -0.894167 | 19 | 6 | Pose |
| TC484 | T02 native IFP available |
T02 selection_import_t02 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -19.6731 | -0.643979 | 23 | 5 | Pose |
| TC488 | T05 native IFP available |
T05 selection_import_t05 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -25.5232 | -0.848845 | 15 | 5 | Pose |
| TC488 | T01 native IFP available |
T01 selection_import_t01 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -28.3521 | -0.709684 | 20 | 6 | Pose |
| TC483 | T07 native IFP available |
T07 selection_import_t07 |
0.870 | 1.000 | 0.630 | native_similarity | final_rank_score | -19.4295 | -0.738794 | 18 | 4 | Pose |
| TC483 | T03 native IFP available |
T03 selection_import_t03 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -23.8103 | -0.712004 | 19 | 4 | Pose |
| TC489 | T07 native IFP available |
T07 selection_import_t07 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -32.7614 | -0.920315 | 16 | 6 | Pose |
| TC489 | T01 native IFP available |
T01 selection_import_t01 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -30.5333 | -0.731569 | 21 | 4 | Pose |
| TC484 | T04 native IFP available |
T04 selection_import_t04 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -18.4868 | -0.601813 | 16 | 4 | Pose |
| TC483 | T12 native IFP available |
T12 selection_import_t12 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -24.2765 | -0.741775 | 17 | 10 | Pose |
| TC369 | T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -23.0929 | -0.908661 | 19 | 6 | Pose |
| TC487 | T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -25.4722 | -1.00186 | 19 | 8 | Pose |
| TC487 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -21.9792 | -0.951242 | 12 | 5 | Pose |
| TC489 | T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -21.3068 | -0.659216 | 20 | 6 | Pose |
| TC484 | T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.3592 | -0.746466 | 20 | 4 | Pose |
| TC483 | T08 native IFP available |
T08 selection_import_t08 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -25.6506 | -0.780171 | 16 | 6 | Pose |
| TC488 | T13 native IFP available |
T13 selection_import_t13 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -26.286 | -0.737232 | 17 | 7 | Pose |
| TC484 | T21 native IFP available |
T21 selection_import_t21 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -15.7056 | -0.600431 | 19 | 7 | Pose |
| TC488 | T07 native IFP available |
T07 selection_import_t07 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -25.5867 | -0.829467 | 17 | 7 | Pose |
| TC489 | T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -24.6212 | -0.702237 | 13 | 4 | Pose |
| TC487 | T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -29.9104 | -1.11776 | 16 | 4 | Pose |
| TC489 | T12 native IFP available |
T12 selection_import_t12 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -25.0458 | -0.714249 | 14 | 8 | Pose |
| TC484 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -22.5301 | -0.645691 | 20 | 4 | Pose |
| TC483 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -21.6716 | -0.641307 | 20 | 5 | Pose |
| TC484 | T14 native IFP available |
T14 selection_import_t14 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -20.4251 | -0.540403 | 16 | 6 | Pose |
| TC488 | T02 native IFP available |
T02 selection_import_t02 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -19.7625 | -0.687894 | 18 | 3 | Pose |
| TC489 | T14 native IFP available |
T14 selection_import_t14 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -25.0004 | -0.617978 | 19 | 8 | Pose |
| TC489 | T03 native IFP available |
T03 selection_import_t03 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -30.4751 | -0.767107 | 20 | 5 | Pose |
| TC485 | T04 native IFP available |
T04 selection_import_t04 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -25.7598 | -0.71239 | 14 | 1 | Pose |
| TC486 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -20.3515 | -0.543226 | 14 | 2 | Pose |
| TC488 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.4665 | -0.67314 | 15 | 10 | Pose |
| TC489 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -20.5177 | -0.602005 | 15 | 6 | Pose |
| TC483 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -25.23 | -0.560892 | 16 | 3 | Pose |
| TC488 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.439 | native_similarity | final_rank_score | -19.5561 | -0.625326 | 16 | 9 | Pose |
| TC489 | T20 native IFP available |
T20 selection_import_t20 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -19.8728 | -0.511351 | 15 | 6 | Pose |
| TC488 | T09 native IFP available |
T09 selection_import_t09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -21.0966 | -0.765696 | 15 | 8 | Pose |
| TC487 | T14 native IFP available |
T14 selection_import_t14 |
0.794 | 1.000 | 0.411 | native_similarity | final_rank_score | -21.3824 | -0.880821 | 15 | 8 | Pose |
| TC369 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.269 | -0.752579 | 15 | 5 | Pose |
| TC488 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -17.8603 | -0.601518 | 15 | 5 | Pose |
| TC369 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -14.6997 | -0.64787 | 12 | 5 | Pose |
| TC483 | T09 native IFP available |
T09 selection_import_t09 |
0.787 | 1.000 | 0.393 | native_similarity | final_rank_score | -17.8777 | -0.64753 | 19 | 5 | Pose |
| TC488 | T03 native IFP available |
T03 selection_import_t03 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -28.0312 | -0.78523 | 20 | 5 | Pose |
| TC369 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -25.9209 | -0.975088 | 18 | 4 | Pose |
| TC489 | T17 native IFP available |
T17 selection_import_t17 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -24.3895 | -0.609457 | 21 | 7 | Pose |
| TC487 | T09 native IFP available |
T09 selection_import_t09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -27.4804 | -1.03605 | 17 | 4 | Pose |
| TC489 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -25.2718 | -0.68483 | 15 | 8 | Pose |
| TC487 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.9905 | -0.816328 | 18 | 6 | Pose |
| TC487 | T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -20.2445 | -0.791058 | 10 | 7 | Pose |
| TC488 | T17 native IFP available |
T17 selection_import_t17 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -23.732 | -0.688467 | 22 | 5 | Pose |
| TC483 | T14 native IFP available |
T14 selection_import_t14 |
0.730 | 1.000 | 0.230 | native_similarity | final_rank_score | -15.7074 | -0.576523 | 12 | 12 | Pose |
| TC487 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -20.5454 | -0.771486 | 13 | 6 | Pose |
| TC369 | T03 native IFP available |
T03 selection_import_t03 |
0.717 | 1.000 | 0.190 | native_similarity | final_rank_score | -25.4869 | -0.986427 | 10 | 6 | Pose |