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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27739534 | T11 native IFP available |
T11 selection_import_t11 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -22.2107 | -0.909128 | 15 | 4 | Pose |
| Z27739534 | T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -26.8145 | -1.03441 | 16 | 12 | Pose |
| Z27739534 | T22 native IFP available |
T22 selection_import_t22 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -28.1956 | -1.12997 | 16 | 13 | Pose |
| Z27739534 | T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -25.1809 | -0.916314 | 16 | 4 | Pose |
| Z27739534 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -18.3039 | -0.729748 | 11 | 6 | Pose |
| Z27739534 | T04 native IFP available |
T04 selection_import_t04 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -25.2892 | -0.911602 | 12 | 2 | Pose |
| Z27739534 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -17.3091 | -0.734575 | 13 | 2 | Pose |
| Z27739534 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.803 | -0.831015 | 15 | 4 | Pose |