2 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 | T04 | T10 | T12 | T17 |
|---|---|---|---|---|---|---|---|
| OHD_TB2022_29 | 0.928 | 0.818 | 2 | 0.93 | 0.71 | ||
| OHD_TB2022_29 | 0.863 | 0.850 | 2 | 0.84 | 0.86 |
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_TB2022_29 | T12 native IFP available |
T12 selection_import_t12 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -21.9929 | -1.23229 | 17 | 16 | Pose |
| OHD_TB2022_29 | T10 native IFP available |
T10 selection_import_t10 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -21.8504 | -0.954728 | 14 | 16 | Pose |
| OHD_TB2022_29 | T04 native IFP available |
T04 selection_import_t04 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -22.6355 | -0.998526 | 12 | 6 | Pose |
| OHD_TB2022_29 | T17 native IFP available |
T17 selection_import_t17 |
0.708 | 1.000 | 0.167 | native_similarity | final_rank_score | -15.7587 | -0.945394 | 16 | 11 | Pose |