1 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 | T04 | T05 | T15 | T22 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_1417 | 0.829 | 0.781 | 4 | 0.83 | 0.81 | 0.71 | 0.77 |
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_1417 | T04 native IFP available |
T04 selection_import_t04 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -30.6044 | -2.31252 | 9 | 11 | Pose |
| ulfkktlib_1417 | T05 native IFP available |
T05 selection_import_t05 |
0.814 | 1.000 | 0.470 | native_similarity | final_rank_score | -32.8805 | -2.50492 | 10 | 16 | Pose |
| ulfkktlib_1417 | T22 native IFP available |
T22 selection_import_t22 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -31.0332 | -2.33744 | 18 | 16 | Pose |
| ulfkktlib_1417 | T15 native IFP available |
T15 selection_import_t15 |
0.713 | 1.000 | 0.181 | native_similarity | final_rank_score | -24.1499 | -1.82257 | 9 | 14 | Pose |