1 compounds in matrix
3 best compound-target hits listed
3 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 | T05 | T14 | T20 |
|---|---|---|---|---|---|---|
| ulfkktlib_3015 | 0.843 | 0.811 | 3 | 0.84 | 0.76 | 0.83 |
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_3015 | T05 native IFP available |
T05 selection_import_t05 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -30.0121 | -1.13658 | 13 | 6 | Pose |
| ulfkktlib_3015 | T20 native IFP available |
T20 selection_import_t20 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -24.6911 | -0.817207 | 6 | 7 | Pose |
| ulfkktlib_3015 | T14 native IFP available |
T14 selection_import_t14 |
0.757 | 1.000 | 0.304 | native_similarity | final_rank_score | -25.3496 | -1.00078 | 14 | 11 | Pose |