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 | T08 | T14 | T19 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_TC1_153 | 0.827 | 0.786 | 4 | 0.83 | 0.79 | 0.73 | 0.80 |
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_TC1_153 | T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -36.0088 | -1.2693 | 20 | 6 | Pose |
| OHD_TC1_153 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -19.1877 | -0.719657 | 10 | 7 | Pose |
| OHD_TC1_153 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -21.8365 | -0.871499 | 13 | 7 | Pose |
| OHD_TC1_153 | T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.218 | native_similarity | final_rank_score | -33.1537 | -1.13519 | 17 | 6 | Pose |