2 compounds in matrix
10 best compound-target hits listed
10 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49576389 | T21 native IFP available |
T21 selection_import_t21 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -20.3015 | -0.88225 | 17 | 13 | Pose |
| Z49576389 | T22 native IFP available |
T22 selection_import_t22 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -33.7346 | -1.10912 | 21 | 14 | Pose |
| Z49576389 | T12 native IFP available |
T12 selection_import_t12 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -28.2282 | -0.839005 | 19 | 10 | Pose |
| Z49576389 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -24.4062 | -0.877682 | 16 | 8 | Pose |
| Z49576389 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -31.7486 | -1.09123 | 19 | 6 | Pose |
| Z49576389 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -15.551 | -0.613783 | 13 | 4 | Pose |
| Z49576389 | T17 native IFP available |
T17 selection_import_t17 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -23.9647 | -0.767238 | 20 | 9 | Pose |
| Z49576389 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -23.5694 | -0.76411 | 12 | 12 | Pose |
| Z49576389 | T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -19.0294 | -0.779373 | 13 | 4 | Pose |
| Z49576389 | T19 native IFP available |
T19 selection_import_t19 |
0.702 | 1.000 | 0.150 | native_similarity | final_rank_score | -27.7506 | -1.08587 | 19 | 12 | Pose |