1 compounds in matrix
8 best compound-target hits listed
8 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 | T05 | T08 | T09 | T16 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1157834224 | 0.929 | 0.835 | 8 | 0.83 | 0.93 | 0.86 | 0.83 | 0.82 | 0.76 | 0.90 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1157834224 | T02 native IFP available |
T02 selection_import_t02 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -24.3241 | -1.05324 | 20 | 4 | Pose |
| Z1157834224 | T17 native IFP available |
T17 selection_import_t17 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -17.4728 | -0.843689 | 15 | 3 | Pose |
| Z1157834224 | T05 native IFP available |
T05 selection_import_t05 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -27.5073 | -1.03596 | 16 | 4 | Pose |
| Z1157834224 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -24.6447 | -0.984884 | 20 | 3 | Pose |
| Z1157834224 | T08 native IFP available |
T08 selection_import_t08 |
0.829 | 1.000 | 0.511 | native_similarity | final_rank_score | -26.9741 | -1.15783 | 17 | 5 | Pose |
| Z1157834224 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -22.6394 | -0.906153 | 19 | 2 | Pose |
| Z1157834224 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -24.115 | -0.956507 | 16 | 5 | Pose |
| Z1157834224 | T19 native IFP available |
T19 selection_import_t19 |
0.746 | 1.000 | 0.274 | native_similarity | final_rank_score | -29.8472 | -1.21454 | 21 | 7 | Pose |