2 compounds in matrix
5 best compound-target hits listed
5 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 | T07 | T09 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|
| KB_HAT_157 | 0.862 | 0.796 | 4 | 0.86 | 0.81 | 0.78 | 0.74 | |
| KB_HAT_157 | 0.811 | 0.811 | 1 | 0.81 |
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_157 | T02 native IFP available |
T02 selection_import_t02 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -21.9382 | -0.690681 | 20 | 2 | Pose |
| KB_HAT_157 | T07 native IFP available |
T07 selection_import_t07 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -28.86 | -0.822142 | 13 | 2 | Pose |
| KB_HAT_157 | T09 native IFP available |
T09 selection_import_t09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -27.5536 | -0.702087 | 19 | 2 | Pose |
| KB_HAT_157 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -22.1467 | -0.618506 | 15 | 3 | Pose |
| KB_HAT_157 | T17 native IFP available |
T17 selection_import_t17 |
0.736 | 1.000 | 0.246 | native_similarity | final_rank_score | -21.6325 | -0.637888 | 19 | 2 | Pose |