4 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T08 | T14 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_243 | 0.909 | 0.909 | 1 | 0.91 | |||||
| OHD_TC1_243 | 0.844 | 0.820 | 3 | 0.83 | 0.84 | 0.78 | |||
| OHD_TC1_243 | 0.804 | 0.804 | 1 | 0.80 | |||||
| OHD_TC1_243 | 0.801 | 0.801 | 1 | 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_243 | T17 native IFP available |
T17 selection_import_t17 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -25.4679 | -0.517449 | 19 | 6 | Pose |
| OHD_TC1_243 | T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.556 | native_similarity | final_rank_score | -31.742 | -0.721723 | 17 | 4 | Pose |
| OHD_TC1_243 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -26.2475 | -0.591555 | 14 | 5 | Pose |
| OHD_TC1_243 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -19.9544 | -0.47838 | 14 | 5 | Pose |
| OHD_TC1_243 | T22 native IFP available |
T22 selection_import_t22 |
0.801 | 1.000 | 0.430 | native_similarity | final_rank_score | -26.8697 | -0.642632 | 23 | 7 | Pose |
| OHD_TC1_243 | T20 native IFP available |
T20 selection_import_t20 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -17.2803 | -0.448954 | 13 | 7 | Pose |