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 | T02 | T09 | T10 | T15 |
|---|---|---|---|---|---|---|---|
| OHD_MAC_66 | 0.905 | 0.837 | 4 | 0.88 | 0.76 | 0.90 | 0.80 |
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_66 | T10 native IFP available |
T10 selection_import_t10 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -14.2041 | -0.711147 | 18 | 12 | Pose |
| OHD_MAC_66 | T02 native IFP available |
T02 selection_import_t02 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -14.7222 | -0.767565 | 22 | 4 | Pose |
| OHD_MAC_66 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -18.4486 | -0.689256 | 17 | 4 | Pose |
| OHD_MAC_66 | T09 native IFP available |
T09 selection_import_t09 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -14.7026 | -0.742341 | 16 | 4 | Pose |