2 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 | T01 | T02 | T03 | T10 | T11 | T12 | T15 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_114 | 0.922 | 0.847 | 6 | 0.80 | 0.91 | 0.84 | 0.88 | 0.73 | 0.92 | ||||
| KB_HAT_114 | 0.916 | 0.877 | 4 | 0.89 | 0.92 | 0.79 | 0.91 |
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_114 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -22.7724 | -0.708568 | 12 | 7 | Pose |
| KB_HAT_114 | T03 native IFP available |
T03 selection_import_t03 |
0.916 | 1.000 | 0.759 | native_similarity | final_rank_score | -26.2166 | -0.895312 | 18 | 5 | Pose |
| KB_HAT_114 | T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -30.7847 | -0.82574 | 19 | 9 | Pose |
| KB_HAT_114 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -25.4939 | -0.844229 | 17 | 9 | Pose |
| KB_HAT_114 | T01 native IFP available |
T01 selection_import_t01 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -23.6981 | -0.853403 | 19 | 4 | Pose |
| KB_HAT_114 | T12 native IFP available |
T12 selection_import_t12 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -21.4609 | -0.904408 | 19 | 8 | Pose |
| KB_HAT_114 | T11 native IFP available |
T11 selection_import_t11 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -33.093 | -0.82925 | 21 | 3 | Pose |
| KB_HAT_114 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -37.2136 | -0.931907 | 18 | 5 | Pose |
| KB_HAT_114 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -23.2885 | -0.790226 | 15 | 5 | Pose |
| KB_HAT_114 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -37.4515 | -1.26016 | 21 | 7 | Pose |