1 compounds in matrix
3 best compound-target hits listed
3 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 | T04 | T05 | T09 |
|---|---|---|---|---|---|---|
| ulfkktlib_912 | 0.823 | 0.803 | 3 | 0.80 | 0.82 | 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_912 | T05 native IFP available |
T05 selection_import_t05 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -26.7738 | -1.64729 | 12 | 5 | Pose |
| ulfkktlib_912 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -27.3679 | -1.70662 | 10 | 1 | Pose |
| ulfkktlib_912 | T09 native IFP available |
T09 selection_import_t09 |
0.787 | 1.000 | 0.390 | native_similarity | final_rank_score | -24.7534 | -1.52672 | 14 | 4 | Pose |