2 compounds in matrix
11 best compound-target hits listed
11 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 | T03 | T04 | T05 | T06 | T07 | T09 | T11 | T15 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0566 | 0.937 | 0.906 | 3 | 0.86 | 0.94 | 0.92 | ||||||||
| NMT-TY0566 | 0.930 | 0.843 | 8 | 0.84 | 0.90 | 0.84 | 0.91 | 0.76 | 0.80 | 0.76 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0566 | T06 native IFP available |
T06 selection_import_t06 |
0.937 | 1.000 | 0.819 | native_similarity | final_rank_score | -21.3601 | -1.23722 | 17 | 9 | Pose |
| NMT-TY0566 | T17 native IFP available |
T17 selection_import_t17 |
0.930 | 1.000 | 0.800 | native_similarity | final_rank_score | -21.5875 | -1.17778 | 14 | 6 | Pose |
| NMT-TY0566 | T07 native IFP available |
T07 selection_import_t07 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -30.4204 | -1.68268 | 16 | 8 | Pose |
| NMT-TY0566 | T09 native IFP available |
T09 selection_import_t09 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -24.7621 | -1.35166 | 18 | 11 | Pose |
| NMT-TY0566 | T04 native IFP available |
T04 selection_import_t04 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -25.1999 | -1.4099 | 13 | 5 | Pose |
| NMT-TY0566 | T01 native IFP available |
T01 selection_import_t01 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -25.1096 | -1.43164 | 18 | 13 | Pose |
| NMT-TY0566 | T03 native IFP available |
T03 selection_import_t03 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -27.3765 | -1.51737 | 15 | 9 | Pose |
| NMT-TY0566 | T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.530 | native_similarity | final_rank_score | -30.9104 | -1.63439 | 17 | 5 | Pose |
| NMT-TY0566 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -19.5039 | -1.25392 | 16 | 8 | Pose |
| NMT-TY0566 | T11 native IFP available |
T11 selection_import_t11 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -23.6626 | -1.34735 | 17 | 10 | Pose |
| NMT-TY0566 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -21.4516 | -1.26937 | 16 | 9 | Pose |