1 compounds in matrix
10 best compound-target hits listed
10 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 | T06 | T09 | T11 | T12 | T15 | T17 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0941 | 0.908 | 0.809 | 10 | 0.80 | 0.81 | 0.91 | 0.77 | 0.80 | 0.88 | 0.80 | 0.79 | 0.75 | 0.78 |
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-TY0941 | T06 native IFP available |
T06 selection_import_t06 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -24.5356 | -0.994695 | 22 | 6 | Pose |
| NMT-TY0941 | T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -27.3545 | -1.23671 | 16 | 10 | Pose |
| NMT-TY0941 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -31.1001 | -1.21237 | 15 | 7 | Pose |
| NMT-TY0941 | T11 native IFP available |
T11 selection_import_t11 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -22.3424 | -1.00755 | 16 | 7 | Pose |
| NMT-TY0941 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -30.1935 | -1.15889 | 14 | 7 | Pose |
| NMT-TY0941 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.7728 | -1.01908 | 13 | 6 | Pose |
| NMT-TY0941 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -26.6781 | -1.04946 | 19 | 9 | Pose |
| NMT-TY0941 | T22 native IFP available |
T22 selection_import_t22 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -30.5957 | -1.2184 | 19 | 16 | Pose |
| NMT-TY0941 | T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -27.3558 | -1.08194 | 14 | 10 | Pose |
| NMT-TY0941 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -28.7186 | -1.23946 | 20 | 13 | Pose |