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 | T11 | T12 | T15 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0617 | 0.953 | 0.846 | 11 | 0.87 | 0.86 | 0.85 | 0.76 | 0.83 | 0.91 | 0.77 | 0.90 | 0.80 | 0.95 | 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-TY0617 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -20.263 | -0.785608 | 12 | 9 | Pose |
| NMT-TY0617 | T12 native IFP available |
T12 selection_import_t12 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -20.7699 | -1.10474 | 15 | 11 | Pose |
| NMT-TY0617 | T17 native IFP available |
T17 selection_import_t17 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -22.263 | -0.901581 | 16 | 7 | Pose |
| NMT-TY0617 | T01 native IFP available |
T01 selection_import_t01 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -27.662 | -1.08689 | 17 | 8 | Pose |
| NMT-TY0617 | T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -29.5553 | -1.14273 | 16 | 8 | Pose |
| NMT-TY0617 | T03 native IFP available |
T03 selection_import_t03 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -27.5201 | -1.21664 | 17 | 11 | Pose |
| NMT-TY0617 | T11 native IFP available |
T11 selection_import_t11 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -27.9161 | -1.07919 | 18 | 6 | Pose |
| NMT-TY0617 | T22 native IFP available |
T22 selection_import_t22 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -31.5461 | -1.23361 | 21 | 16 | Pose |
| NMT-TY0617 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -20.5001 | -0.87688 | 13 | 5 | Pose |
| NMT-TY0617 | T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.2573 | -0.94343 | 14 | 11 | Pose |
| NMT-TY0617 | T09 native IFP available |
T09 selection_import_t09 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -26.674 | -1.03819 | 13 | 10 | Pose |