1 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 | T06 | T14 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z20215696 | 0.883 | 0.839 | 5 | 0.81 | 0.82 | 0.82 | 0.86 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20215696 | T22 native IFP available |
T22 selection_import_t22 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -28.0906 | -0.984439 | 17 | 12 | Pose |
| Z20215696 | T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -21.5311 | -0.584824 | 11 | 5 | Pose |
| Z20215696 | T14 native IFP available |
T14 selection_import_t14 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -23.8187 | -0.799953 | 14 | 9 | Pose |
| Z20215696 | T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -20.7679 | -0.785498 | 19 | 3 | Pose |
| Z20215696 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -27.8128 | -0.848107 | 19 | 4 | Pose |