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 | T06 | T07 | T08 |
|---|---|---|---|---|---|---|
| KB_HAT_102 | 0.856 | 0.851 | 3 | 0.85 | 0.85 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_102 | T08 native IFP available |
T08 selection_import_t08 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -30.7475 | -1.18968 | 15 | 6 | Pose |
| KB_HAT_102 | T06 native IFP available |
T06 selection_import_t06 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -12.0007 | -0.902771 | 17 | 5 | Pose |
| KB_HAT_102 | T07 native IFP available |
T07 selection_import_t07 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -29.0288 | -1.11485 | 15 | 5 | Pose |