4 compounds in matrix
9 best compound-target hits listed
9 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 | T07 | T08 | T11 | T13 | T14 | T17 | T18 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_133 | 0.901 | 0.856 | 4 | 0.90 | 0.89 | 0.85 | 0.78 | |||||
| OHD_TbNat_133 | 0.863 | 0.863 | 1 | 0.86 | ||||||||
| OHD_TbNat_133 | 0.833 | 0.833 | 1 | 0.83 | ||||||||
| OHD_TbNat_133 | 0.806 | 0.766 | 3 | 0.77 | 0.72 | 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_133 | T07 native IFP available |
T07 selection_import_t07 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -35.08 | -1.4479 | 16 | 9 | Pose |
| OHD_TbNat_133 | T08 native IFP available |
T08 selection_import_t08 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -33.4963 | -1.36988 | 15 | 9 | Pose |
| OHD_TbNat_133 | T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -22.8184 | -0.963395 | 12 | 10 | Pose |
| OHD_TbNat_133 | T17 native IFP available |
T17 selection_import_t17 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -21.3933 | -0.942392 | 13 | 9 | Pose |
| OHD_TbNat_133 | T13 native IFP available |
T13 selection_import_t13 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -25.857 | -1.12259 | 18 | 6 | Pose |
| OHD_TbNat_133 | T22 native IFP available |
T22 selection_import_t22 |
0.806 | 1.000 | 0.447 | native_similarity | final_rank_score | -28.8671 | -1.23775 | 17 | 10 | Pose |
| OHD_TbNat_133 | T18 native IFP available |
T18 selection_import_t18 |
0.782 | 1.000 | 0.377 | native_similarity | final_rank_score | -19.9807 | -0.836158 | 7 | 4 | Pose |
| OHD_TbNat_133 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -18.8898 | -0.932883 | 11 | 5 | Pose |
| OHD_TbNat_133 | T19 native IFP available |
T19 selection_import_t19 |
0.719 | 1.000 | 0.198 | native_similarity | final_rank_score | -29.2521 | -1.27856 | 15 | 9 | Pose |