2 compounds in matrix
12 best compound-target hits listed
12 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49595914 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -16.1264 | -0.481317 | 12 | 7 | Pose |
| Z49595914 | T12 native IFP available |
T12 selection_import_t12 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -27.753 | -0.681046 | 18 | 12 | Pose |
| Z49595914 | T08 native IFP available |
T08 selection_import_t08 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -28.7233 | -0.819515 | 19 | 10 | Pose |
| Z49595914 | T09 native IFP available |
T09 selection_import_t09 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -30.8424 | -0.666796 | 20 | 5 | Pose |
| Z49595914 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.0087 | -0.660263 | 20 | 4 | Pose |
| Z49595914 | T05 native IFP available |
T05 selection_import_t05 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -23.759 | -0.754121 | 15 | 6 | Pose |
| Z49595914 | T21 native IFP available |
T21 selection_import_t21 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -17.9603 | -0.651119 | 15 | 11 | Pose |
| Z49595914 | T13 native IFP available |
T13 selection_import_t13 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -22.2586 | -0.693709 | 21 | 11 | Pose |
| Z49595914 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -17.528 | -0.563277 | 14 | 5 | Pose |
| Z49595914 | T03 native IFP available |
T03 selection_import_t03 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -23.2219 | -0.732871 | 19 | 5 | Pose |
| Z49595914 | T16 native IFP available |
T16 selection_import_t16 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -29.1179 | -0.721445 | 18 | 4 | Pose |
| Z49595914 | T17 native IFP available |
T17 selection_import_t17 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -17.9506 | -0.580916 | 20 | 7 | Pose |