1 compounds in matrix
5 best compound-target hits listed
5 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 | T11 | T16 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|
| NMT-TY0662 | 0.875 | 0.789 | 5 | 0.74 | 0.76 | 0.77 | 0.88 | 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-TY0662 | T21 native IFP available |
T21 selection_import_t21 |
0.875 | 1.000 | 0.644 | native_similarity | final_rank_score | -25.9922 | -1.06419 | 15 | 10 | Pose |
| NMT-TY0662 | T22 native IFP available |
T22 selection_import_t22 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -26.968 | -1.40933 | 20 | 16 | Pose |
| NMT-TY0662 | T18 native IFP available |
T18 selection_import_t18 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -18.6961 | -0.908412 | 9 | 7 | Pose |
| NMT-TY0662 | T16 native IFP available |
T16 selection_import_t16 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -21.549 | -1.01598 | 10 | 10 | Pose |
| NMT-TY0662 | T11 native IFP available |
T11 selection_import_t11 |
0.741 | 1.000 | 0.261 | native_similarity | final_rank_score | -23.0673 | -1.04181 | 15 | 5 | Pose |