1 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 | T06 | T12 | T14 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_19 | 0.921 | 0.841 | 5 | 0.82 | 0.92 | 0.81 | 0.78 | 0.89 |
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_19 | T12 native IFP available |
T12 selection_import_t12 |
0.921 | 1.000 | 0.775 | native_similarity | final_rank_score | -27.8854 | -0.957658 | 17 | 10 | Pose |
| OHD_TB2020_19 | T20 native IFP available |
T20 selection_import_t20 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -17.075 | -0.729544 | 14 | 6 | Pose |
| OHD_TB2020_19 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -15.0981 | -0.833631 | 17 | 5 | Pose |
| OHD_TB2020_19 | T14 native IFP available |
T14 selection_import_t14 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -23.3489 | -0.879147 | 15 | 10 | Pose |
| OHD_TB2020_19 | T19 native IFP available |
T19 selection_import_t19 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -28.001 | -1.1057 | 15 | 7 | Pose |