2 compounds in matrix
13 best compound-target hits listed
13 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK210 | T10 native IFP available |
T10 selection_import_t10 |
0.946 | 1.000 | 0.845 | native_similarity | final_rank_score | -22.1427 | -0.879267 | 17 | 11 | Pose |
| MK210 | T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -26.7187 | -0.900912 | 18 | 12 | Pose |
| MK210 | T21 native IFP available |
T21 selection_import_t21 |
0.900 | 1.000 | 0.713 | native_similarity | final_rank_score | -19.4611 | -0.771278 | 18 | 11 | Pose |
| MK210 | T02 native IFP available |
T02 selection_import_t02 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -22.1443 | -0.795495 | 17 | 7 | Pose |
| MK210 | T11 native IFP available |
T11 selection_import_t11 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -20.7925 | -0.748171 | 17 | 5 | Pose |
| MK210 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -21.1675 | -0.787785 | 19 | 4 | Pose |
| MK210 | T07 native IFP available |
T07 selection_import_t07 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -25.815 | -0.935497 | 14 | 8 | Pose |
| MK210 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -14.3237 | -0.611091 | 14 | 5 | Pose |
| MK210 | T09 native IFP available |
T09 selection_import_t09 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -24.9661 | -0.85087 | 18 | 9 | Pose |
| MK210 | T06 native IFP available |
T06 selection_import_t06 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -18.2943 | -0.717884 | 19 | 3 | Pose |
| MK210 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -19.9589 | -0.725884 | 13 | 9 | Pose |
| MK210 | T03 native IFP available |
T03 selection_import_t03 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -22.7969 | -0.91548 | 16 | 6 | Pose |
| MK210 | T17 native IFP available |
T17 selection_import_t17 |
0.722 | 1.000 | 0.205 | native_similarity | final_rank_score | -19.8354 | -0.730767 | 18 | 6 | Pose |