2 compounds in matrix
7 best compound-target hits listed
7 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 | T01 | T08 | T09 | T14 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_31 | 0.838 | 0.804 | 2 | 0.84 | 0.77 | |||||
| OHD_TB2021_31 | 0.827 | 0.788 | 5 | 0.83 | 0.79 | 0.81 | 0.79 | 0.72 |
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_31 | T08 native IFP available |
T08 selection_import_t08 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -29.4696 | -1.38948 | 16 | 7 | Pose |
| OHD_TB2021_31 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -26.7733 | -1.02701 | 18 | 6 | Pose |
| OHD_TB2021_31 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -22.4516 | -0.846966 | 13 | 5 | Pose |
| OHD_TB2021_31 | T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -25.6436 | -1.01831 | 16 | 2 | Pose |
| OHD_TB2021_31 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -22.3807 | -0.814557 | 10 | 3 | Pose |
| OHD_TB2021_31 | T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -17.8875 | -0.784569 | 10 | 5 | Pose |
| OHD_TB2021_31 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.211 | native_similarity | final_rank_score | -31.1169 | -1.2388 | 21 | 4 | Pose |