3 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 | T01 | T08 | T10 | T13 |
|---|---|---|---|---|---|---|---|
| OHD_MAC_63 | 0.951 | 0.889 | 2 | 0.83 | 0.95 | ||
| OHD_MAC_63 | 0.850 | 0.850 | 1 | 0.85 | |||
| OHD_MAC_63 | 0.844 | 0.844 | 1 | 0.84 |
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_63 | T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -17.7416 | -0.715126 | 18 | 11 | Pose |
| OHD_MAC_63 | T13 native IFP available |
T13 selection_import_t13 |
0.850 | 1.000 | 0.572 | native_similarity | final_rank_score | -24.116 | -0.880116 | 25 | 11 | Pose |
| OHD_MAC_63 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -15.6817 | -0.809156 | 19 | 9 | Pose |
| OHD_MAC_63 | T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.506 | native_similarity | final_rank_score | -26.3755 | -1.09714 | 18 | 9 | Pose |