2 compounds in matrix
7 best compound-target hits listed
7 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 | T03 | T11 | T15 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_160 | 0.918 | 0.823 | 4 | 0.92 | 0.84 | 0.72 | 0.82 | |||
| OHD_TbNat_160 | 0.871 | 0.836 | 3 | 0.82 | 0.87 | 0.81 |
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_160 | T11 native IFP available |
T11 selection_import_t11 |
0.918 | 1.000 | 0.766 | native_similarity | final_rank_score | -23.0587 | -0.70765 | 13 | 6 | Pose |
| OHD_TbNat_160 | T02 native IFP available |
T02 selection_import_t02 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.2221 | -0.752092 | 20 | 4 | Pose |
| OHD_TbNat_160 | T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -26.6168 | -0.750026 | 17 | 2 | Pose |
| OHD_TbNat_160 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -25.6823 | -0.759578 | 19 | 1 | Pose |
| OHD_TbNat_160 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -23.3518 | -0.631583 | 12 | 4 | Pose |
| OHD_TbNat_160 | T03 native IFP available |
T03 selection_import_t03 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -22.5126 | -0.772851 | 20 | 1 | Pose |
| OHD_TbNat_160 | T19 native IFP available |
T19 selection_import_t19 |
0.716 | 1.000 | 0.188 | native_similarity | final_rank_score | -30.4501 | -0.913496 | 23 | 6 | Pose |