1 compounds in matrix
7 best compound-target hits listed
7 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 | T06 | T10 | T15 | T16 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0404 | 0.879 | 0.817 | 7 | 0.86 | 0.82 | 0.81 | 0.76 | 0.76 | 0.88 | 0.82 |
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-TY0404 | T20 native IFP available |
T20 selection_import_t20 |
0.879 | 1.000 | 0.654 | native_similarity | final_rank_score | -18.5277 | -1.04816 | 9 | 5 | Pose |
| NMT-TY0404 | T06 native IFP available |
T06 selection_import_t06 |
0.855 | 1.000 | 0.587 | native_similarity | final_rank_score | -22.0537 | -1.19998 | 16 | 7 | Pose |
| NMT-TY0404 | T22 native IFP available |
T22 selection_import_t22 |
0.822 | 1.000 | 0.492 | native_similarity | final_rank_score | -29.0298 | -1.63455 | 17 | 12 | Pose |
| NMT-TY0404 | T10 native IFP available |
T10 selection_import_t10 |
0.821 | 1.000 | 0.490 | native_similarity | final_rank_score | -23.5436 | -1.33338 | 11 | 14 | Pose |
| NMT-TY0404 | T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -27.3657 | -1.44348 | 14 | 9 | Pose |
| NMT-TY0404 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -19.4731 | -1.10284 | 11 | 9 | Pose |
| NMT-TY0404 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -27.3571 | -1.44374 | 14 | 8 | Pose |