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 | T03 | T05 | T06 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z24541677 | 0.867 | 0.841 | 5 | 0.84 | 0.85 | 0.82 | 0.83 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z24541677 | T22 native IFP available |
T22 selection_import_t22 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -31.4637 | -1.19102 | 21 | 11 | Pose |
| Z24541677 | T05 native IFP available |
T05 selection_import_t05 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -28.0933 | -1.06969 | 11 | 6 | Pose |
| Z24541677 | T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -27.5112 | -1.05117 | 15 | 3 | Pose |
| Z24541677 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -19.7549 | -0.716001 | 10 | 6 | Pose |
| Z24541677 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -23.9298 | -0.893859 | 17 | 1 | Pose |