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 | T02 | T06 | T09 | T20 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_253 | 0.922 | 0.864 | 2 | 0.81 | 0.92 | ||
| ulfkktlib_253 | 0.898 | 0.862 | 2 | 0.90 | 0.83 |
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_253 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -16.6985 | -0.63485 | 12 | 3 | Pose |
| ulfkktlib_253 | T02 native IFP available |
T02 selection_import_t02 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -27.087 | -0.891377 | 21 | 2 | Pose |
| ulfkktlib_253 | T06 native IFP available |
T06 selection_import_t06 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -27.5034 | -0.836409 | 17 | 2 | Pose |
| ulfkktlib_253 | T09 native IFP available |
T09 selection_import_t09 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -24.3502 | -0.870736 | 17 | 2 | Pose |