2 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49597035 | T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -25.9872 | -0.927639 | 18 | 10 | Pose |
| Z49597035 | T21 native IFP available |
T21 selection_import_t21 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -23.5284 | -0.895192 | 17 | 9 | Pose |
| Z49597035 | T08 native IFP available |
T08 selection_import_t08 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -31.2652 | -1.10697 | 16 | 5 | Pose |
| Z49597035 | T11 native IFP available |
T11 selection_import_t11 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -23.3731 | -0.863218 | 18 | 7 | Pose |
| Z49597035 | T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -20.999 | -0.901446 | 14 | 7 | Pose |
| Z49597035 | T09 native IFP available |
T09 selection_import_t09 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -30.4346 | -0.941058 | 16 | 7 | Pose |
| Z49597035 | T20 native IFP available |
T20 selection_import_t20 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -24.0162 | -0.808145 | 9 | 6 | Pose |
| Z49597035 | T03 native IFP available |
T03 selection_import_t03 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -32.2197 | -1.04442 | 12 | 6 | Pose |
| Z49597035 | T19 native IFP available |
T19 selection_import_t19 |
0.709 | 1.000 | 0.169 | native_similarity | final_rank_score | -31.1443 | -1.14427 | 21 | 5 | Pose |