6 compounds in matrix
8 best compound-target hits listed
8 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 | T04 | T06 | T13 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_192 | 0.878 | 0.853 | 2 | 0.83 | 0.88 | ||||||
| KB_HAT_192 | 0.875 | 0.847 | 2 | 0.82 | 0.88 | ||||||
| KB_HAT_192 | 0.839 | 0.839 | 1 | 0.84 | |||||||
| KB_HAT_192 | 0.824 | 0.824 | 1 | 0.82 | |||||||
| KB_HAT_192 | 0.823 | 0.823 | 1 | 0.82 | |||||||
| KB_HAT_192 | 0.809 | 0.809 | 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_192 | T17 native IFP available |
T17 selection_import_t17 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -19.9011 | -0.689938 | 17 | 5 | Pose |
| KB_HAT_192 | T03 native IFP available |
T03 selection_import_t03 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -25.1852 | -0.811154 | 21 | 1 | Pose |
| KB_HAT_192 | T04 native IFP available |
T04 selection_import_t04 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -24.8523 | -0.731133 | 13 | 3 | Pose |
| KB_HAT_192 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -22.578 | -0.868291 | 20 | 5 | Pose |
| KB_HAT_192 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -18.7995 | -0.575627 | 11 | 4 | Pose |
| KB_HAT_192 | T13 native IFP available |
T13 selection_import_t13 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -22.2521 | -0.913578 | 25 | 11 | Pose |
| KB_HAT_192 | T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -22.1433 | -0.86539 | 18 | 5 | Pose |
| KB_HAT_192 | T06 native IFP available |
T06 selection_import_t06 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -13.9621 | -0.725451 | 19 | 3 | Pose |