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 | T01 | T02 | T11 | T14 |
|---|---|---|---|---|---|---|---|
| OHD_TC1_53 | 0.894 | 0.851 | 3 | 0.81 | 0.85 | 0.89 | |
| OHD_TC1_53 | 0.825 | 0.825 | 1 | 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_53 | T11 native IFP available |
T11 selection_import_t11 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -19.4673 | -0.751515 | 16 | 3 | Pose |
| OHD_TC1_53 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -21.0782 | -0.771946 | 21 | 3 | Pose |
| OHD_TC1_53 | T14 native IFP available |
T14 selection_import_t14 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -17.635 | -0.662951 | 15 | 6 | Pose |
| OHD_TC1_53 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -20.5989 | -0.789161 | 19 | 5 | Pose |