6 compounds in matrix
6 best compound-target hits listed
3 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 | T03 | T04 | T18 |
|---|---|---|---|---|---|---|
| OHD_TC1_96 | 0.892 | 0.892 | 1 | 0.89 | ||
| OHD_TC1_9 | 0.834 | 0.834 | 1 | 0.83 | ||
| OHD_TC1_94 | 0.826 | 0.826 | 1 | 0.83 | ||
| OHD_TC1_95 | 0.826 | 0.826 | 1 | 0.83 | ||
| OHD_TC1_99 | 0.824 | 0.824 | 1 | 0.82 | ||
| OHD_TC1_9 | 0.814 | 0.814 | 1 | 0.81 |
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_96 | T03 native IFP available |
T03 selection_import_t03 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -30.6903 | -0.859622 | 18 | 2 | Pose |
| OHD_TC1_9 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -23.4185 | -0.705287 | 20 | 3 | Pose |
| OHD_TC1_95 | T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -20.786 | -0.888045 | 18 | 3 | Pose |
| OHD_TC1_94 | T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -27.4512 | -0.791699 | 18 | 3 | Pose |
| OHD_TC1_99 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -19.3426 | -0.717817 | 12 | 1 | Pose |
| OHD_TC1_9 | T04 native IFP available |
T04 selection_import_t04 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -24.2899 | -0.668239 | 15 | 1 | Pose |