2 compounds in matrix
7 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 | T08 | T12 | T13 | T17 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_1053 | 0.943 | 0.826 | 6 | 0.90 | 0.87 | 0.73 | 0.74 | 0.94 | 0.78 | |
| ulfkktlib_105 | 0.811 | 0.811 | 1 | 0.81 |
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_1053 | T21 native IFP available |
T21 selection_import_t21 |
0.943 | 1.000 | 0.838 | native_similarity | final_rank_score | -31.2958 | -1.50508 | 17 | 16 | Pose |
| ulfkktlib_1053 | T12 native IFP available |
T12 selection_import_t12 |
0.899 | 1.000 | 0.712 | native_similarity | final_rank_score | -30.7445 | -1.45232 | 18 | 13 | Pose |
| ulfkktlib_1053 | T13 native IFP available |
T13 selection_import_t13 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -32.5526 | -1.49408 | 15 | 12 | Pose |
| ulfkktlib_105 | T08 native IFP available |
T08 selection_import_t08 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -21.7484 | -1.18295 | 13 | 5 | Pose |
| ulfkktlib_1053 | T22 native IFP available |
T22 selection_import_t22 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -33.3208 | -1.68052 | 19 | 16 | Pose |
| ulfkktlib_1053 | T19 native IFP available |
T19 selection_import_t19 |
0.744 | 1.000 | 0.267 | native_similarity | final_rank_score | -32.7179 | -1.649 | 13 | 12 | Pose |
| ulfkktlib_1053 | T17 native IFP available |
T17 selection_import_t17 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -22.3343 | -1.1931 | 13 | 8 | Pose |