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 | T04 | T06 | T07 | T09 | T11 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0768 | 0.956 | 0.842 | 8 | 0.85 | 0.84 | 0.87 | 0.81 | 0.93 | 0.77 | 0.70 | 0.96 |
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-TY0768 | T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -21.5726 | -0.835752 | 8 | 7 | Pose |
| NMT-TY0768 | T11 native IFP available |
T11 selection_import_t11 |
0.925 | 1.000 | 0.786 | native_similarity | final_rank_score | -26.167 | -1.05104 | 16 | 7 | Pose |
| NMT-TY0768 | T07 native IFP available |
T07 selection_import_t07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -31.0211 | -1.18681 | 17 | 8 | Pose |
| NMT-TY0768 | T04 native IFP available |
T04 selection_import_t04 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -23.3707 | -0.922387 | 12 | 8 | Pose |
| NMT-TY0768 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -21.8269 | -0.875354 | 19 | 0 | Pose |
| NMT-TY0768 | T09 native IFP available |
T09 selection_import_t09 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -23.6611 | -1.00434 | 16 | 7 | Pose |
| NMT-TY0768 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.1539 | -0.856278 | 14 | 10 | Pose |
| NMT-TY0768 | T19 native IFP available |
T19 selection_import_t19 |
0.704 | 1.000 | 0.153 | native_similarity | final_rank_score | -31.886 | -1.23609 | 17 | 4 | Pose |