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 | T06 | T12 | T21 | T22 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_2298 | 0.904 | 0.879 | 3 | 0.90 | 0.86 | 0.87 | |
| ulfkktlib_2298 | 0.854 | 0.854 | 1 | 0.85 |
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_2298 | T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -24.588 | -0.974541 | 18 | 8 | Pose |
| ulfkktlib_2298 | T22 native IFP available |
T22 selection_import_t22 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -22.9097 | -1.08061 | 20 | 12 | Pose |
| ulfkktlib_2298 | T21 native IFP available |
T21 selection_import_t21 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -22.7186 | -0.855682 | 14 | 13 | Pose |
| ulfkktlib_2298 | T06 native IFP available |
T06 selection_import_t06 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -14.1637 | -0.844766 | 18 | 5 | Pose |