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 | T10 | T14 | T15 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_TC1_48 | 0.858 | 0.816 | 4 | 0.86 | 0.80 | 0.80 | 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_48 | T10 native IFP available |
T10 selection_import_t10 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -25.72 | -0.793061 | 17 | 7 | Pose |
| OHD_TC1_48 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -25.9386 | -0.791134 | 16 | 4 | Pose |
| OHD_TC1_48 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -24.8488 | -0.753449 | 13 | 4 | Pose |
| OHD_TC1_48 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -19.6021 | -0.60838 | 10 | 6 | Pose |