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 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_TB2022_27 | 0.935 | 0.861 | 4 | 0.89 | 0.82 | 0.79 | 0.93 |
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_27 | T20 native IFP available |
T20 selection_import_t20 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -19.6983 | -0.606925 | 15 | 10 | Pose |
| OHD_TB2022_27 | T03 native IFP available |
T03 selection_import_t03 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -23.8656 | -0.827056 | 22 | 4 | Pose |
| OHD_TB2022_27 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -22.8076 | -0.595939 | 16 | 6 | Pose |
| OHD_TB2022_27 | T19 native IFP available |
T19 selection_import_t19 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -31.6966 | -0.880898 | 14 | 12 | Pose |