1 compounds in matrix
5 best compound-target hits listed
5 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 | T12 | T15 | T19 |
|---|---|---|---|---|---|---|---|---|
| OHD_MAC_12 | 0.962 | 0.847 | 5 | 0.85 | 0.82 | 0.96 | 0.85 | 0.75 |
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_12 | T12 native IFP available |
T12 selection_import_t12 |
0.962 | 1.000 | 0.890 | native_similarity | final_rank_score | -22.8453 | -0.959472 | 16 | 11 | Pose |
| OHD_MAC_12 | T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -16.3557 | -0.861773 | 17 | 7 | Pose |
| OHD_MAC_12 | T15 native IFP available |
T15 selection_import_t15 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -17.2319 | -0.774766 | 16 | 5 | Pose |
| OHD_MAC_12 | T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -32.8173 | -1.04966 | 19 | 9 | Pose |
| OHD_MAC_12 | T19 native IFP available |
T19 selection_import_t19 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -20.1566 | -1.05107 | 22 | 8 | Pose |