1 compounds in matrix
10 best compound-target hits listed
10 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 | T02 | T05 | T06 | T07 | T11 | T12 | T14 | T15 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_187 | 0.908 | 0.825 | 10 | 0.84 | 0.86 | 0.82 | 0.81 | 0.84 | 0.91 | 0.82 | 0.80 | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_187 | T12 native IFP available |
T12 selection_import_t12 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -27.7545 | -1.16369 | 18 | 7 | Pose |
| KB_HAT_187 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -24.8275 | -1.05791 | 12 | 7 | Pose |
| KB_HAT_187 | T11 native IFP available |
T11 selection_import_t11 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -20.3586 | -0.921618 | 16 | 4 | Pose |
| KB_HAT_187 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -23.0809 | -0.937703 | 20 | 2 | Pose |
| KB_HAT_187 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -19.4943 | -0.941489 | 20 | 2 | Pose |
| KB_HAT_187 | T14 native IFP available |
T14 selection_import_t14 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -23.2836 | -0.83535 | 14 | 3 | Pose |
| KB_HAT_187 | T07 native IFP available |
T07 selection_import_t07 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -30.2193 | -1.13802 | 18 | 3 | Pose |
| KB_HAT_187 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.294 | -0.881947 | 13 | 5 | Pose |
| KB_HAT_187 | T17 native IFP available |
T17 selection_import_t17 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -19.122 | -0.824677 | 22 | 4 | Pose |
| KB_HAT_187 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.4564 | -0.939455 | 14 | 5 | Pose |