2 compounds in matrix
6 best compound-target hits listed
6 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 | T01 | T03 | T08 | T09 | T16 | T19 |
|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_975 | 0.819 | 0.795 | 5 | 0.81 | 0.82 | 0.78 | 0.82 | 0.75 | |
| ulfkktlib_975 | 0.695 | 0.695 | 1 | 0.69 |
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_975 | T09 native IFP available |
T09 selection_import_t09 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -29.4076 | -1.28616 | 17 | 2 | Pose |
| ulfkktlib_975 | T03 native IFP available |
T03 selection_import_t03 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -27.9298 | -1.23773 | 16 | 2 | Pose |
| ulfkktlib_975 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -26.4315 | -1.17972 | 16 | 2 | Pose |
| ulfkktlib_975 | T08 native IFP available |
T08 selection_import_t08 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -33.5409 | -1.41659 | 15 | 1 | Pose |
| ulfkktlib_975 | T16 native IFP available |
T16 selection_import_t16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -22.7081 | -1.01387 | 12 | 4 | Pose |
| ulfkktlib_975 | T19 native IFP available |
T19 selection_import_t19 |
0.695 | 1.000 | 0.128 | native_similarity | final_rank_score | -33.1428 | -1.40554 | 18 | 6 | Pose |