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 | T05 | T07 | T08 | T21 |
|---|---|---|---|---|---|---|---|
| OHD_MAC_55 | 0.915 | 0.883 | 4 | 0.84 | 0.88 | 0.92 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_55 | T08 native IFP available |
T08 selection_import_t08 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -31.1122 | -1.43305 | 19 | 14 | Pose |
| OHD_MAC_55 | T21 native IFP available |
T21 selection_import_t21 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -25.7496 | -1.18497 | 16 | 15 | Pose |
| OHD_MAC_55 | T07 native IFP available |
T07 selection_import_t07 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -25.7417 | -1.28846 | 20 | 11 | Pose |
| OHD_MAC_55 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -23.5365 | -1.19834 | 17 | 10 | Pose |