3 compounds in matrix
9 best compound-target hits listed
9 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 | T03 | T08 | T09 | T11 | T12 | T15 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_171 | 0.953 | 0.874 | 4 | 0.85 | 0.90 | 0.80 | 0.95 | |||||
| KB_HAT_171 | 0.888 | 0.863 | 4 | 0.88 | 0.84 | 0.89 | 0.84 | |||||
| KB_HAT_171 | 0.871 | 0.871 | 1 | 0.87 |
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_171 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.0844 | -0.658142 | 12 | 5 | Pose |
| KB_HAT_171 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -25.9459 | -0.857986 | 18 | 13 | Pose |
| KB_HAT_171 | T11 native IFP available |
T11 selection_import_t11 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -23.5659 | -0.777083 | 17 | 2 | Pose |
| KB_HAT_171 | T03 native IFP available |
T03 selection_import_t03 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -21.7723 | -0.808959 | 20 | 4 | Pose |
| KB_HAT_171 | T02 native IFP available |
T02 selection_import_t02 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -23.0854 | -0.779665 | 18 | 5 | Pose |
| KB_HAT_171 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -28.9249 | -0.985977 | 15 | 8 | Pose |
| KB_HAT_171 | T22 native IFP available |
T22 selection_import_t22 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -26.2177 | -0.937495 | 19 | 8 | Pose |
| KB_HAT_171 | T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -22.2953 | -0.836962 | 20 | 4 | Pose |
| KB_HAT_171 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -23.605 | -0.76395 | 18 | 3 | Pose |