1 compounds in matrix
6 best compound-target hits listed
6 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 | T03 | T04 | T10 | T12 | T17 |
|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0368 | 0.885 | 0.840 | 6 | 0.85 | 0.84 | 0.87 | 0.86 | 0.89 | 0.73 |
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-TY0368 | T12 native IFP available |
T12 selection_import_t12 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -25.4888 | -1.44832 | 18 | 12 | Pose |
| NMT-TY0368 | T04 native IFP available |
T04 selection_import_t04 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -24.2398 | -1.41075 | 12 | 4 | Pose |
| NMT-TY0368 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -26.0715 | -1.39318 | 13 | 11 | Pose |
| NMT-TY0368 | T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -24.8616 | -1.39675 | 14 | 8 | Pose |
| NMT-TY0368 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -26.6287 | -1.44745 | 14 | 10 | Pose |
| NMT-TY0368 | T17 native IFP available |
T17 selection_import_t17 |
0.730 | 1.000 | 0.230 | native_similarity | final_rank_score | -24.388 | -1.2485 | 13 | 10 | Pose |