2 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 | T07 | T08 | T18 |
|---|---|---|---|---|---|---|---|
| OHD_TC1_52 | 0.877 | 0.852 | 2 | 0.88 | 0.83 | ||
| OHD_TC1_52 | 0.818 | 0.815 | 2 | 0.81 | 0.82 |
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_TC1_52 | T07 native IFP available |
T07 selection_import_t07 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -31.14 | -0.774814 | 16 | 1 | Pose |
| OHD_TC1_52 | T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -32.0076 | -0.849477 | 18 | 3 | Pose |
| OHD_TC1_52 | T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -13.9048 | -0.527059 | 13 | 2 | Pose |
| OHD_TC1_52 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -23.506 | -0.645724 | 18 | 1 | Pose |