1 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 | T03 | T11 | T17 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_TB2020_28 | 0.940 | 0.858 | 4 | 0.82 | 0.91 | 0.76 | 0.94 |
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_TB2020_28 | T20 native IFP available |
T20 selection_import_t20 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -18.0604 | -0.404816 | 14 | 7 | Pose |
| OHD_TB2020_28 | T11 native IFP available |
T11 selection_import_t11 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -18.1354 | -0.439367 | 19 | 5 | Pose |
| OHD_TB2020_28 | T03 native IFP available |
T03 selection_import_t03 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -16.948 | -0.505874 | 17 | 5 | Pose |
| OHD_TB2020_28 | T17 native IFP available |
T17 selection_import_t17 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -19.2807 | -0.411645 | 22 | 3 | Pose |