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 | T14 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_TbNat_141 | 0.854 | 0.800 | 4 | 0.75 | 0.81 | 0.85 | 0.79 |
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_TbNat_141 | T16 native IFP available |
T16 selection_import_t16 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -26.1912 | -0.464673 | 17 | 3 | Pose |
| OHD_TbNat_141 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -29.366 | -0.460571 | 20 | 4 | Pose |
| OHD_TbNat_141 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -24.1811 | -0.389581 | 12 | 5 | Pose |
| OHD_TbNat_141 | T14 native IFP available |
T14 selection_import_t14 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -29.9598 | -0.441797 | 15 | 7 | Pose |