1 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.
| Compound | Best | Mean | Targets | T03 | T05 | T07 | T10 | T11 | T13 | T14 | T18 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16211652 | 0.950 | 0.835 | 10 | 0.82 | 0.84 | 0.84 | 0.95 | 0.86 | 0.85 | 0.78 | 0.77 | 0.69 | 0.94 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16211652 | T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -25.3885 | -1.06931 | 17 | 13 | Pose |
| Z16211652 | T21 native IFP available |
T21 selection_import_t21 |
0.939 | 1.000 | 0.824 | native_similarity | final_rank_score | -23.6606 | -1.10654 | 15 | 16 | Pose |
| Z16211652 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -17.0384 | -0.966006 | 20 | 4 | Pose |
| Z16211652 | T13 native IFP available |
T13 selection_import_t13 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -28.3109 | -1.06233 | 14 | 9 | Pose |
| Z16211652 | T05 native IFP available |
T05 selection_import_t05 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -31.5508 | -1.20279 | 13 | 4 | Pose |
| Z16211652 | T07 native IFP available |
T07 selection_import_t07 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -29.6003 | -1.19073 | 13 | 7 | Pose |
| Z16211652 | T03 native IFP available |
T03 selection_import_t03 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -29.3381 | -1.07383 | 12 | 5 | Pose |
| Z16211652 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -26.1272 | -1.05981 | 14 | 6 | Pose |
| Z16211652 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.0181 | -0.799576 | 14 | 4 | Pose |
| Z16211652 | T19 native IFP available |
T19 selection_import_t19 |
0.695 | 1.000 | 0.128 | native_similarity | final_rank_score | -27.9603 | -1.23726 | 18 | 10 | Pose |