2 compounds in matrix
6 best compound-target hits listed
6 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 | T09 | T11 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_24 | 0.942 | 0.856 | 5 | 0.81 | 0.82 | 0.82 | 0.88 | 0.94 | |
| OHD_MAC_24 | 0.804 | 0.804 | 1 | 0.80 |
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_24 | T17 native IFP available |
T17 selection_import_t17 |
0.942 | 1.000 | 0.834 | native_similarity | final_rank_score | -15.6996 | -0.637738 | 16 | 6 | Pose |
| OHD_MAC_24 | T11 native IFP available |
T11 selection_import_t11 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -18.6116 | -0.661665 | 16 | 4 | Pose |
| OHD_MAC_24 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -19.7103 | -0.727675 | 19 | 2 | Pose |
| OHD_MAC_24 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -19.8235 | -0.713014 | 19 | 3 | Pose |
| OHD_MAC_24 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -21.7535 | -0.718143 | 17 | 4 | Pose |
| OHD_MAC_24 | T16 native IFP available |
T16 selection_import_t16 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -15.7703 | -0.70094 | 19 | 3 | Pose |