2 compounds in matrix
5 best compound-target hits listed
5 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 | T15 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_30 | 0.835 | 0.804 | 3 | 0.83 | 0.81 | 0.77 | ||
| OHD_TB2021_30 | 0.819 | 0.772 | 2 | 0.82 | 0.73 |
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_30 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -31.6051 | -1.41246 | 12 | 6 | Pose |
| OHD_TB2021_30 | T07 native IFP available |
T07 selection_import_t07 |
0.819 | 1.000 | 0.482 | native_similarity | final_rank_score | -31.34 | -1.34217 | 18 | 5 | Pose |
| OHD_TB2021_30 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.2545 | -1.07079 | 15 | 6 | Pose |
| OHD_TB2021_30 | T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -21.1102 | -0.844071 | 10 | 5 | Pose |
| OHD_TB2021_30 | T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -31.1238 | -1.44432 | 19 | 6 | Pose |