1 compounds in matrix
4 best compound-target hits listed
4 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 | T11 | T17 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_1162 | 0.868 | 0.811 | 4 | 0.87 | 0.82 | 0.81 | 0.74 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_1162 | T01 native IFP available |
T01 selection_import_t01 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -22.3758 | -0.991622 | 16 | 4 | Pose |
| ulfkktlib_1162 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -16.2693 | -0.888031 | 16 | 1 | Pose |
| ulfkktlib_1162 | T11 native IFP available |
T11 selection_import_t11 |
0.813 | 1.000 | 0.467 | native_similarity | final_rank_score | -21.6302 | -0.912424 | 20 | 1 | Pose |
| ulfkktlib_1162 | T17 native IFP available |
T17 selection_import_t17 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -23.5217 | -0.903562 | 16 | 2 | Pose |