4 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 | T02 | T09 | T15 | T21 |
|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_136 | 0.897 | 0.897 | 1 | 0.90 | ||||
| OHD_TbNat_136 | 0.887 | 0.887 | 1 | 0.89 | ||||
| OHD_TbNat_136 | 0.845 | 0.829 | 2 | 0.84 | 0.81 | |||
| OHD_TbNat_136 | 0.790 | 0.790 | 1 | 0.79 |
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_TbNat_136 | T01 native IFP available |
T01 selection_import_t01 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -14.2829 | -0.487339 | 22 | 7 | Pose |
| OHD_TbNat_136 | T21 native IFP available |
T21 selection_import_t21 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -4.45754 | -0.469607 | 20 | 16 | Pose |
| OHD_TbNat_136 | T02 native IFP available |
T02 selection_import_t02 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -7.69761 | -0.448541 | 21 | 7 | Pose |
| OHD_TbNat_136 | T15 native IFP available |
T15 selection_import_t15 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -24.4853 | -0.415948 | 24 | 9 | Pose |
| OHD_TbNat_136 | T09 native IFP available |
T09 selection_import_t09 |
0.790 | 1.000 | 0.399 | native_similarity | final_rank_score | -13.7743 | -0.445442 | 18 | 7 | Pose |