2 compounds in matrix
8 best compound-target hits listed
8 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 | T05 | T08 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_14 | 0.840 | 0.815 | 5 | 0.84 | 0.83 | 0.80 | 0.80 | 0.80 | |||
| OHD_MAC_14 | 0.831 | 0.804 | 3 | 0.83 | 0.82 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_14 | T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -30.9664 | -0.976426 | 18 | 8 | Pose |
| OHD_MAC_14 | T03 native IFP available |
T03 selection_import_t03 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -14.1047 | -0.79532 | 23 | 5 | Pose |
| OHD_MAC_14 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -29.263 | -0.931094 | 17 | 6 | Pose |
| OHD_MAC_14 | T08 native IFP available |
T08 selection_import_t08 |
0.821 | 1.000 | 0.490 | native_similarity | final_rank_score | -28.5406 | -1.07053 | 17 | 12 | Pose |
| OHD_MAC_14 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -15.7429 | -0.760149 | 16 | 7 | Pose |
| OHD_MAC_14 | T05 native IFP available |
T05 selection_import_t05 |
0.804 | 1.000 | 0.439 | native_similarity | final_rank_score | -25.0875 | -0.855907 | 17 | 3 | Pose |
| OHD_MAC_14 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -15.5065 | -0.790896 | 16 | 5 | Pose |
| OHD_MAC_14 | T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.314 | native_similarity | final_rank_score | -18.5309 | -0.658341 | 24 | 9 | Pose |