2 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 | T07 | T08 | T11 | T13 | T15 | T17 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_21 | 0.922 | 0.851 | 5 | 0.87 | 0.83 | 0.86 | 0.78 | 0.92 | |||
| OHD_TB2021_21 | 0.917 | 0.865 | 3 | 0.92 | 0.80 | 0.88 |
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_21 | T21 native IFP available |
T21 selection_import_t21 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -14.0385 | -0.869185 | 15 | 10 | Pose |
| OHD_TB2021_21 | T13 native IFP available |
T13 selection_import_t13 |
0.917 | 1.000 | 0.764 | native_similarity | final_rank_score | -22.6807 | -0.981985 | 19 | 9 | Pose |
| OHD_TB2021_21 | T22 native IFP available |
T22 selection_import_t22 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -29.9802 | -1.28294 | 24 | 10 | Pose |
| OHD_TB2021_21 | T07 native IFP available |
T07 selection_import_t07 |
0.870 | 1.000 | 0.629 | native_similarity | final_rank_score | -20.4944 | -1.07919 | 22 | 6 | Pose |
| OHD_TB2021_21 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -21.3522 | -0.915886 | 20 | 6 | Pose |
| OHD_TB2021_21 | T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -31.5936 | -1.15559 | 15 | 10 | Pose |
| OHD_TB2021_21 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -25.7853 | -0.96805 | 17 | 13 | Pose |
| OHD_TB2021_21 | T17 native IFP available |
T17 selection_import_t17 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -19.2545 | -0.834728 | 16 | 13 | Pose |