4 compounds in matrix
4 best compound-target hits listed
4 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 | T05 | T14 | T20 | T21 |
|---|---|---|---|---|---|---|---|
|
MK132
[H]O[C@@H]1[C@H](O[H])[C@@H](CO[N+](=O)O)O[C@@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21
|
0.963 | 0.963 | 1 | 0.96 | |||
|
MK132
[H]O[C@@H]1[C@H](O[H])[C@H](CO[N+](=O)O)O[C@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21
|
0.850 | 0.850 | 1 | 0.85 | |||
|
MK132
[H]O[C@@H]1[C@@H](O[H])[C@@H](CO[N+](=O)O)O[C@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21
|
0.824 | 0.824 | 1 | 0.82 | |||
|
MK132
[H]O[C@@H]1[C@H](O[H])[C@@H](CO[N+](=O)O)O[C@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21
|
0.822 | 0.822 | 1 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK132 [H]O[C@@H]1[C@H](O[H])[C@@H](CO[N+](=O)O)O[C@@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21 |
T21 native IFP available |
T21 selection_import_t21 |
0.963 | 1.000 | 0.893 | native_similarity | final_rank_score | -24.4043 | -0.86354 | 16 | 16 | Pose |
| MK132 [H]O[C@@H]1[C@H](O[H])[C@H](CO[N+](=O)O)O[C@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21 |
T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.572 | native_similarity | final_rank_score | -31.3065 | -1.0204 | 19 | 11 | Pose |
| MK132 [H]O[C@@H]1[C@@H](O[H])[C@@H](CO[N+](=O)O)O[C@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21 |
T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -19.3375 | -0.654802 | 11 | 7 | Pose |
| MK132 [H]O[C@@H]1[C@H](O[H])[C@@H](CO[N+](=O)O)O[C@H]1n1cnc2c(N([H])Cc3ccccc3)ncnc21 |
T14 native IFP available |
T14 selection_import_t14 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -24.7009 | -0.807174 | 15 | 12 | Pose |