2 compounds in matrix
5 best compound-target hits listed
5 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 | T02 | T05 | T10 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|
| Z728800606 | 0.898 | 0.881 | 2 | 0.86 | 0.90 | |||
| Z728800606 | 0.890 | 0.832 | 3 | 0.89 | 0.80 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z728800606 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -30.5125 | -0.797843 | 11 | 10 | Pose |
| Z728800606 | T02 native IFP available |
T02 selection_import_t02 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -32.2604 | -0.80522 | 18 | 3 | Pose |
| Z728800606 | T05 native IFP available |
T05 selection_import_t05 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -32.2408 | -0.841599 | 15 | 13 | Pose |
| Z728800606 | T14 native IFP available |
T14 selection_import_t14 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -23.6909 | -0.715453 | 11 | 9 | Pose |
| Z728800606 | T10 native IFP available |
T10 selection_import_t10 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.1602 | -0.772484 | 9 | 16 | Pose |