2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56838410 | T12 native IFP available |
T12 selection_import_t12 |
0.935 | 1.000 | 0.816 | native_similarity | final_rank_score | -27.3084 | -1.05463 | 18 | 8 | Pose |
| Z56838410 | T21 native IFP available |
T21 selection_import_t21 |
0.934 | 1.000 | 0.812 | native_similarity | final_rank_score | -21.6 | -1.0084 | 15 | 9 | Pose |
| Z56838410 | T08 native IFP available |
T08 selection_import_t08 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -30.2501 | -1.22359 | 16 | 7 | Pose |
| Z56838410 | T05 native IFP available |
T05 selection_import_t05 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -24.7464 | -1.12256 | 15 | 5 | Pose |
| Z56838410 | T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -24.4022 | -0.988078 | 19 | 1 | Pose |
| Z56838410 | T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -27.7841 | -1.09264 | 18 | 6 | Pose |
| Z56838410 | T14 native IFP available |
T14 selection_import_t14 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -21.5725 | -0.885262 | 14 | 8 | Pose |
| Z56838410 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -17.4074 | -0.813697 | 13 | 5 | Pose |