1 compounds in matrix
8 best compound-target hits listed
8 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 | T04 | T06 | T12 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0968 | 0.920 | 0.826 | 8 | 0.78 | 0.78 | 0.83 | 0.81 | 0.92 | 0.77 | 0.86 | 0.87 |
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-TY0968 | T12 native IFP available |
T12 selection_import_t12 |
0.920 | 1.000 | 0.772 | native_similarity | final_rank_score | -28.826 | -0.99337 | 15 | 12 | Pose |
| NMT-TY0968 | T22 native IFP available |
T22 selection_import_t22 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -30.2464 | -1.13503 | 24 | 12 | Pose |
| NMT-TY0968 | T21 native IFP available |
T21 selection_import_t21 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -28.173 | -0.868648 | 16 | 14 | Pose |
| NMT-TY0968 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -27.2287 | -0.850765 | 14 | 4 | Pose |
| NMT-TY0968 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -25.326 | -0.825865 | 16 | 2 | Pose |
| NMT-TY0968 | T01 native IFP available |
T01 selection_import_t01 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -32.0049 | -0.988383 | 14 | 5 | Pose |
| NMT-TY0968 | T02 native IFP available |
T02 selection_import_t02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -31.3901 | -0.94614 | 14 | 5 | Pose |
| NMT-TY0968 | T19 native IFP available |
T19 selection_import_t19 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -32.5951 | -1.08952 | 21 | 11 | Pose |