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 | T05 | T06 | T07 | T10 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32377576 | 0.940 | 0.878 | 8 | 0.88 | 0.84 | 0.86 | 0.89 | 0.94 | 0.80 | 0.89 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32377576 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -23.6087 | -0.932022 | 17 | 14 | Pose |
| Z32377576 | T22 native IFP available |
T22 selection_import_t22 |
0.924 | 1.000 | 0.783 | native_similarity | final_rank_score | -38.3289 | -1.46712 | 23 | 11 | Pose |
| Z32377576 | T07 native IFP available |
T07 selection_import_t07 |
0.892 | 1.000 | 0.693 | native_similarity | final_rank_score | -29.2191 | -1.16481 | 17 | 3 | Pose |
| Z32377576 | T21 native IFP available |
T21 selection_import_t21 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -21.4979 | -0.955549 | 16 | 11 | Pose |
| Z32377576 | T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -22.6292 | -0.991228 | 19 | 5 | Pose |
| Z32377576 | T06 native IFP available |
T06 selection_import_t06 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -24.9528 | -0.996974 | 20 | 4 | Pose |
| Z32377576 | T05 native IFP available |
T05 selection_import_t05 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -25.5792 | -1.11173 | 17 | 12 | Pose |
| Z32377576 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.4203 | -0.797676 | 13 | 7 | Pose |