2 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 | T02 | T13 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|
| OHD_MAC_53 | 0.953 | 0.857 | 3 | 0.86 | 0.76 | 0.95 | ||
| OHD_MAC_53 | 0.834 | 0.816 | 2 | 0.80 | 0.83 |
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_53 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -10.201 | -0.519069 | 12 | 6 | Pose |
| OHD_MAC_53 | T13 native IFP available |
T13 selection_import_t13 |
0.857 | 1.000 | 0.592 | native_similarity | final_rank_score | -16.3654 | -0.76243 | 23 | 15 | Pose |
| OHD_MAC_53 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -17.9208 | -0.716239 | 22 | 6 | Pose |
| OHD_MAC_53 | T01 native IFP available |
T01 selection_import_t01 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -19.6568 | -0.729863 | 21 | 6 | Pose |
| OHD_MAC_53 | T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.314 | native_similarity | final_rank_score | -13.197 | -0.625569 | 24 | 9 | Pose |