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 | T03 | T05 | T19 | T22 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_2489 | 0.841 | 0.801 | 4 | 0.81 | 0.84 | 0.74 | 0.82 |
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_2489 | T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -30.5603 | -0.879151 | 12 | 7 | Pose |
| ulfkktlib_2489 | T22 native IFP available |
T22 selection_import_t22 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -29.1007 | -0.878582 | 18 | 12 | Pose |
| ulfkktlib_2489 | T03 native IFP available |
T03 selection_import_t03 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -29.2528 | -0.823205 | 18 | 1 | Pose |
| ulfkktlib_2489 | T19 native IFP available |
T19 selection_import_t19 |
0.738 | 1.000 | 0.251 | native_similarity | final_rank_score | -35.308 | -1.0007 | 24 | 7 | Pose |