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 | T01 | T04 | T06 | T11 | T20 |
|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_35 | 0.864 | 0.832 | 5 | 0.86 | 0.84 | 0.81 | 0.81 | 0.84 |
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_35 | T01 native IFP available |
T01 selection_import_t01 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -27.213 | -0.897149 | 18 | 2 | Pose |
| OHD_TB2020_35 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -18.4402 | -0.669129 | 9 | 7 | Pose |
| OHD_TB2020_35 | T04 native IFP available |
T04 selection_import_t04 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -26.1889 | -0.955789 | 13 | 2 | Pose |
| OHD_TB2020_35 | T11 native IFP available |
T11 selection_import_t11 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -23.0651 | -0.839896 | 18 | 4 | Pose |
| OHD_TB2020_35 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -23.0785 | -0.897655 | 16 | 0 | Pose |