2 compounds in matrix
13 best compound-target hits listed
13 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 | T01 | T02 | T03 | T04 | T05 | T08 | T09 | T11 | T13 | T14 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z151832316 | 0.865 | 0.831 | 5 | 0.78 | 0.86 | 0.83 | 0.83 | 0.85 | ||||||||
| Z151832316 | 0.813 | 0.785 | 8 | 0.79 | 0.75 | 0.81 | 0.80 | 0.80 | 0.76 | 0.76 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z151832316 | T05 native IFP available |
T05 selection_import_t05 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -27.7572 | -0.977273 | 11 | 6 | Pose |
| Z151832316 | T13 native IFP available |
T13 selection_import_t13 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -24.5689 | -0.946387 | 21 | 8 | Pose |
| Z151832316 | T11 native IFP available |
T11 selection_import_t11 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -26.2245 | -1.01731 | 14 | 7 | Pose |
| Z151832316 | T08 native IFP available |
T08 selection_import_t08 |
0.828 | 1.000 | 0.509 | native_similarity | final_rank_score | -33.0619 | -1.14295 | 13 | 7 | Pose |
| Z151832316 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -24.1731 | -0.815353 | 14 | 5 | Pose |
| Z151832316 | T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -21.4581 | -0.807998 | 12 | 1 | Pose |
| Z151832316 | T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -28.7047 | -0.907597 | 18 | 4 | Pose |
| Z151832316 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -25.076 | -0.846368 | 14 | 4 | Pose |
| Z151832316 | T01 native IFP available |
T01 selection_import_t01 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -32.2501 | -1.1074 | 18 | 5 | Pose |
| Z151832316 | T02 native IFP available |
T02 selection_import_t02 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -30.4855 | -1.05588 | 17 | 5 | Pose |
| Z151832316 | T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -23.0842 | -0.784314 | 16 | 6 | Pose |
| Z151832316 | T16 native IFP available |
T16 selection_import_t16 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -27.0616 | -0.831029 | 17 | 5 | Pose |
| Z151832316 | T03 native IFP available |
T03 selection_import_t03 |
0.752 | 1.000 | 0.292 | native_similarity | final_rank_score | -28.6397 | -0.915663 | 9 | 5 | Pose |