1 compounds in matrix
6 best compound-target hits listed
6 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 | T08 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z20127922 | 0.885 | 0.835 | 6 | 0.85 | 0.82 | 0.75 | 0.82 | 0.88 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20127922 | T22 native IFP available |
T22 selection_import_t22 |
0.885 | 1.000 | 0.670 | native_similarity | final_rank_score | -32.1561 | -0.923151 | 23 | 6 | Pose |
| Z20127922 | T20 native IFP available |
T20 selection_import_t20 |
0.883 | 1.000 | 0.666 | native_similarity | final_rank_score | -21.2114 | -0.539639 | 15 | 3 | Pose |
| Z20127922 | T08 native IFP available |
T08 selection_import_t08 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -37.7301 | -1.02818 | 16 | 4 | Pose |
| Z20127922 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -24.4217 | -0.630998 | 16 | 2 | Pose |
| Z20127922 | T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -24.3869 | -0.654945 | 15 | 1 | Pose |
| Z20127922 | T17 native IFP available |
T17 selection_import_t17 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -21.6677 | -0.619624 | 24 | 4 | Pose |