1 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 | T06 | T07 | T09 | T10 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_138 | 0.944 | 0.876 | 8 | 0.88 | 0.81 | 0.85 | 0.90 | 0.90 | 0.79 | 0.93 | 0.94 |
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_138 | T22 native IFP available |
T22 selection_import_t22 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -29.1107 | -1.05201 | 21 | 10 | Pose |
| KB_HAT_138 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -12.8472 | -0.667012 | 11 | 4 | Pose |
| KB_HAT_138 | T10 native IFP available |
T10 selection_import_t10 |
0.903 | 1.000 | 0.722 | native_similarity | final_rank_score | -17.5797 | -0.830529 | 15 | 9 | Pose |
| KB_HAT_138 | T09 native IFP available |
T09 selection_import_t09 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -24.0642 | -0.881887 | 20 | 3 | Pose |
| KB_HAT_138 | T01 native IFP available |
T01 selection_import_t01 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -15.2062 | -0.977102 | 18 | 5 | Pose |
| KB_HAT_138 | T07 native IFP available |
T07 selection_import_t07 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -23.9826 | -1.10688 | 20 | 9 | Pose |
| KB_HAT_138 | T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -17.64 | -0.86103 | 18 | 4 | Pose |
| KB_HAT_138 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.4458 | -0.755485 | 14 | 6 | Pose |