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 | T14 | T17 | T20 | T21 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_1343 | 0.871 | 0.814 | 3 | 0.76 | 0.87 | 0.81 | |
| ulfkktlib_1343 | 0.779 | 0.779 | 1 | 0.78 |
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_1343 | T20 native IFP available |
T20 selection_import_t20 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -18.7652 | -0.847936 | 11 | 8 | Pose |
| ulfkktlib_1343 | T21 native IFP available |
T21 selection_import_t21 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -19.9707 | -1.13717 | 9 | 12 | Pose |
| ulfkktlib_1343 | T17 native IFP available |
T17 selection_import_t17 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -17.0553 | -1.09303 | 15 | 8 | Pose |
| ulfkktlib_1343 | T14 native IFP available |
T14 selection_import_t14 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -20.439 | -1.00755 | 15 | 7 | Pose |