2 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 | T11 | T15 | T16 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_1233 | 0.882 | 0.815 | 3 | 0.79 | 0.88 | 0.78 | |
| ulfkktlib_1233 | 0.789 | 0.789 | 1 | 0.79 |
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_1233 | T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -21.2189 | -0.753664 | 12 | 6 | Pose |
| ulfkktlib_1233 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -24.7693 | -0.725774 | 15 | 5 | Pose |
| ulfkktlib_1233 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.5501 | -0.788593 | 17 | 3 | Pose |
| ulfkktlib_1233 | T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -22.5205 | -0.705968 | 16 | 5 | Pose |