1 compounds in matrix
6 best compound-target hits listed
6 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 | T03 | T06 | T07 | T08 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_33 | 0.926 | 0.849 | 6 | 0.88 | 0.93 | 0.81 | 0.88 | 0.78 | 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_TB2021_33 | T06 native IFP available |
T06 selection_import_t06 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -19.2947 | -0.856392 | 19 | 4 | Pose |
| OHD_TB2021_33 | T08 native IFP available |
T08 selection_import_t08 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -27.5107 | -1.31584 | 21 | 11 | Pose |
| OHD_TB2021_33 | T03 native IFP available |
T03 selection_import_t03 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -20.7336 | -1.03198 | 18 | 13 | Pose |
| OHD_TB2021_33 | T22 native IFP available |
T22 selection_import_t22 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -28.7502 | -1.11612 | 18 | 10 | Pose |
| OHD_TB2021_33 | T07 native IFP available |
T07 selection_import_t07 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -18.0804 | -1.15911 | 17 | 8 | Pose |
| OHD_TB2021_33 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -24.3113 | -0.820205 | 12 | 9 | Pose |