2 compounds in matrix
8 best compound-target hits listed
7 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 | T12 | T13 | T17 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_339 | 0.954 | 0.850 | 7 | 0.87 | 0.82 | 0.90 | 0.87 | 0.70 | 0.95 | 0.84 |
| ulfkktlib_3397 | 0.795 | 0.795 | 1 | 0.80 |
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_339 | T21 native IFP available |
T21 selection_import_t21 |
0.954 | 1.000 | 0.869 | native_similarity | final_rank_score | -36.3274 | -1.97334 | 15 | 16 | Pose |
| ulfkktlib_339 | T12 native IFP available |
T12 selection_import_t12 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -20.1365 | -1.40024 | 19 | 15 | Pose |
| ulfkktlib_339 | T04 native IFP available |
T04 selection_import_t04 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -26.4643 | -1.23978 | 12 | 11 | Pose |
| ulfkktlib_339 | T13 native IFP available |
T13 selection_import_t13 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -25.135 | -1.4511 | 15 | 13 | Pose |
| ulfkktlib_339 | T22 native IFP available |
T22 selection_import_t22 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -25.3456 | -1.53162 | 19 | 16 | Pose |
| ulfkktlib_339 | T05 native IFP available |
T05 selection_import_t05 |
0.818 | 1.000 | 0.479 | native_similarity | final_rank_score | -31.1406 | -1.53924 | 13 | 7 | Pose |
| ulfkktlib_3397 | T04 native IFP available |
T04 selection_import_t04 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -30.9546 | -2.59657 | 8 | 8 | Pose |
| ulfkktlib_339 | T17 native IFP available |
T17 selection_import_t17 |
0.696 | 1.000 | 0.132 | native_similarity | final_rank_score | -18.4277 | -1.16176 | 12 | 9 | Pose |