3 compounds in matrix
8 best compound-target hits listed
8 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 | T06 | T07 | T08 | T11 | T16 | T17 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_39 | 0.881 | 0.833 | 4 | 0.82 | 0.88 | 0.77 | 0.87 | ||||
| OHD_TB2021_39 | 0.851 | 0.851 | 1 | 0.85 | |||||||
| OHD_TB2021_39 | 0.807 | 0.751 | 3 | 0.81 | 0.71 | 0.73 |
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_TB2021_39 | T11 native IFP available |
T11 selection_import_t11 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -20.5051 | -0.978162 | 16 | 5 | Pose |
| OHD_TB2021_39 | T22 native IFP available |
T22 selection_import_t22 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -27.4636 | -1.31981 | 25 | 6 | Pose |
| OHD_TB2021_39 | T07 native IFP available |
T07 selection_import_t07 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -29.9647 | -1.24246 | 15 | 5 | Pose |
| OHD_TB2021_39 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -22.6939 | -0.998639 | 17 | 3 | Pose |
| OHD_TB2021_39 | T08 native IFP available |
T08 selection_import_t08 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -29.9746 | -1.36232 | 17 | 7 | Pose |
| OHD_TB2021_39 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -24.178 | -1.01896 | 18 | 6 | Pose |
| OHD_TB2021_39 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -28.3357 | -1.29073 | 19 | 5 | Pose |
| OHD_TB2021_39 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -21.9341 | -0.945198 | 12 | 4 | Pose |