9 compounds in matrix
40 best compound-target hits listed
19 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 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK167 | 0.953 | 0.841 | 2 | 0.95 | 0.73 | |||||||||||||||||
| MK160 | 0.951 | 0.839 | 7 | 0.87 | 0.83 | 0.79 | 0.95 | 0.87 | 0.76 | 0.80 | ||||||||||||
| MK169 | 0.927 | 0.902 | 3 | 0.86 | 0.92 | 0.93 | ||||||||||||||||
| MK160 | 0.919 | 0.820 | 7 | 0.92 | 0.74 | 0.80 | 0.88 | 0.88 | 0.73 | 0.79 | ||||||||||||
| MK16 | 0.904 | 0.812 | 4 | 0.90 | 0.79 | 0.77 | 0.78 | |||||||||||||||
| MK16 | 0.904 | 0.841 | 8 | 0.81 | 0.82 | 0.81 | 0.83 | 0.85 | 0.80 | 0.90 | 0.90 | |||||||||||
| MK163 | 0.895 | 0.883 | 2 | 0.87 | 0.90 | |||||||||||||||||
| MK164 | 0.880 | 0.834 | 3 | 0.88 | 0.76 | 0.86 | ||||||||||||||||
| MK168 | 0.872 | 0.820 | 4 | 0.86 | 0.87 | 0.77 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK167 | T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -25.9307 | -1.00006 | 17 | 12 | Pose |
| MK160 | T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -30.8877 | -1.11671 | 18 | 14 | Pose |
| MK169 | T22 native IFP available |
T22 selection_import_t22 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -29.9075 | -1.20677 | 21 | 12 | Pose |
| MK160 | T01 native IFP available |
T01 selection_import_t01 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -22.1507 | -0.869741 | 21 | 6 | Pose |
| MK169 | T12 native IFP available |
T12 selection_import_t12 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -27.7463 | -1.06453 | 19 | 10 | Pose |
| MK16 | T10 native IFP available |
T10 selection_import_t10 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -20.3291 | -0.958573 | 17 | 8 | Pose |
| MK16 | T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -20.5074 | -0.851461 | 18 | 10 | Pose |
| MK16 | T22 native IFP available |
T22 selection_import_t22 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -27.133 | -1.09022 | 22 | 11 | Pose |
| MK163 | T12 native IFP available |
T12 selection_import_t12 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -32.9213 | -0.872688 | 19 | 9 | Pose |
| MK160 | T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -26.7027 | -1.0093 | 19 | 11 | Pose |
| MK160 | T13 native IFP available |
T13 selection_import_t13 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -26.8051 | -0.981534 | 17 | 9 | Pose |
| MK164 | T06 native IFP available |
T06 selection_import_t06 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -9.10158 | -0.604996 | 18 | 3 | Pose |
| MK160 | T07 native IFP available |
T07 selection_import_t07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -33.7448 | -1.23464 | 17 | 7 | Pose |
| MK168 | T07 native IFP available |
T07 selection_import_t07 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -22.2592 | -0.863291 | 19 | 6 | Pose |
| MK163 | T11 native IFP available |
T11 selection_import_t11 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -27.633 | -0.703812 | 17 | 4 | Pose |
| MK160 | T11 native IFP available |
T11 selection_import_t11 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -23.4495 | -0.937389 | 19 | 7 | Pose |
| MK168 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -21.159 | -0.793561 | 15 | 6 | Pose |
| MK169 | T06 native IFP available |
T06 selection_import_t06 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -23.8357 | -0.950603 | 18 | 4 | Pose |
| MK164 | T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -22.1648 | -0.851569 | 22 | 8 | Pose |
| MK16 | T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -21.6042 | -0.832091 | 13 | 4 | Pose |
| MK160 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -31.6002 | -1.11792 | 15 | 7 | Pose |
| MK16 | T09 native IFP available |
T09 selection_import_t09 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -24.464 | -0.908629 | 18 | 4 | Pose |
| MK16 | T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -23.6822 | -0.947945 | 18 | 3 | Pose |
| MK16 | T06 native IFP available |
T06 selection_import_t06 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -18.603 | -0.786521 | 16 | 7 | Pose |
| MK16 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.1251 | -0.941543 | 17 | 3 | Pose |
| MK16 | T13 native IFP available |
T13 selection_import_t13 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -28.0313 | -1.14994 | 21 | 10 | Pose |
| MK160 | T06 native IFP available |
T06 selection_import_t06 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -21.7943 | -0.842261 | 19 | 3 | Pose |
| MK160 | T17 native IFP available |
T17 selection_import_t17 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -20.4762 | -0.774672 | 16 | 6 | Pose |
| MK16 | T14 native IFP available |
T14 selection_import_t14 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -22.4539 | -0.876009 | 16 | 6 | Pose |
| MK160 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -19.5975 | -0.830967 | 15 | 3 | Pose |
| MK160 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -26.8941 | -0.960253 | 17 | 4 | Pose |
| MK16 | T20 native IFP available |
T20 selection_import_t20 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -18.4183 | -0.794204 | 14 | 6 | Pose |
| MK168 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -22.6508 | -0.737679 | 15 | 4 | Pose |
| MK168 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -12.3752 | -0.667853 | 18 | 4 | Pose |
| MK16 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -17.8845 | -0.850471 | 15 | 8 | Pose |
| MK164 | T09 native IFP available |
T09 selection_import_t09 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -23.2854 | -0.649378 | 16 | 4 | Pose |
| MK160 | T15 native IFP available |
T15 selection_import_t15 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -25.6057 | -0.894118 | 12 | 10 | Pose |
| MK160 | T03 native IFP available |
T03 selection_import_t03 |
0.737 | 1.000 | 0.248 | native_similarity | final_rank_score | -27.7493 | -1.05294 | 13 | 5 | Pose |
| MK160 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -22.94 | -0.801915 | 12 | 7 | Pose |
| MK167 | T14 native IFP available |
T14 selection_import_t14 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -21.1353 | -0.787054 | 9 | 3 | Pose |