2 compounds in matrix
15 best compound-target hits listed
15 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK220 | T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -18.3404 | -0.705542 | 11 | 7 | Pose |
| MK220 | T10 native IFP available |
T10 selection_import_t10 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -25.7232 | -0.935886 | 16 | 10 | Pose |
| MK220 | T21 native IFP available |
T21 selection_import_t21 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -21.3656 | -0.878682 | 17 | 12 | Pose |
| MK220 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -29.2458 | -0.925711 | 20 | 13 | Pose |
| MK220 | T22 native IFP available |
T22 selection_import_t22 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -29.9385 | -0.968125 | 25 | 9 | Pose |
| MK220 | T05 native IFP available |
T05 selection_import_t05 |
0.857 | 1.000 | 0.592 | native_similarity | final_rank_score | -22.4828 | -0.8863 | 14 | 4 | Pose |
| MK220 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -24.4595 | -0.950834 | 17 | 5 | Pose |
| MK220 | T01 native IFP available |
T01 selection_import_t01 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -24.2651 | -0.927161 | 16 | 8 | Pose |
| MK220 | T07 native IFP available |
T07 selection_import_t07 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -27.1203 | -0.990165 | 12 | 8 | Pose |
| MK220 | T09 native IFP available |
T09 selection_import_t09 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -20.1063 | -0.802147 | 19 | 3 | Pose |
| MK220 | T06 native IFP available |
T06 selection_import_t06 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -18.5123 | -0.779872 | 19 | 6 | Pose |
| MK220 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -19.4033 | -0.716261 | 14 | 6 | Pose |
| MK220 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -14.4334 | -0.732874 | 17 | 9 | Pose |
| MK220 | T14 native IFP available |
T14 selection_import_t14 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -20.3152 | -0.874068 | 13 | 7 | Pose |
| MK220 | T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -19.6976 | -0.775497 | 10 | 10 | Pose |