1 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 | T02 | T03 | T09 | T10 | T11 | T12 | T15 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0577 | 0.904 | 0.828 | 11 | 0.85 | 0.85 | 0.84 | 0.75 | 0.85 | 0.81 | 0.88 | 0.80 | 0.76 | 0.90 | 0.80 |
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-TY0577 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -20.4444 | -0.888361 | 10 | 8 | Pose |
| NMT-TY0577 | T12 native IFP available |
T12 selection_import_t12 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -26.3836 | -1.19497 | 12 | 12 | Pose |
| NMT-TY0577 | T10 native IFP available |
T10 selection_import_t10 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -25.9697 | -1.19294 | 14 | 11 | Pose |
| NMT-TY0577 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -22.908 | -1.12993 | 15 | 7 | Pose |
| NMT-TY0577 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -28.2689 | -1.22311 | 15 | 8 | Pose |
| NMT-TY0577 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -25.2174 | -1.24284 | 14 | 8 | Pose |
| NMT-TY0577 | T11 native IFP available |
T11 selection_import_t11 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -21.6989 | -1.06321 | 18 | 6 | Pose |
| NMT-TY0577 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -23.896 | -1.08583 | 16 | 8 | Pose |
| NMT-TY0577 | T22 native IFP available |
T22 selection_import_t22 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -33.5911 | -1.33462 | 20 | 16 | Pose |
| NMT-TY0577 | T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -23.3717 | -0.923016 | 14 | 9 | Pose |
| NMT-TY0577 | T09 native IFP available |
T09 selection_import_t09 |
0.752 | 1.000 | 0.292 | native_similarity | final_rank_score | -26.9612 | -1.1777 | 12 | 10 | Pose |