1 compounds in matrix
9 best compound-target hits listed
9 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 | T06 | T08 | T09 | T11 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0541 | 0.921 | 0.833 | 9 | 0.80 | 0.75 | 0.90 | 0.92 | 0.85 | 0.81 | 0.78 | 0.88 | 0.81 |
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-TY0541 | T06 native IFP available |
T06 selection_import_t06 |
0.921 | 1.000 | 0.775 | native_similarity | final_rank_score | -19.7839 | -1.1194 | 17 | 10 | Pose |
| NMT-TY0541 | T04 native IFP available |
T04 selection_import_t04 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -28.49 | -1.30513 | 13 | 8 | Pose |
| NMT-TY0541 | T17 native IFP available |
T17 selection_import_t17 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -20.8134 | -0.995394 | 15 | 11 | Pose |
| NMT-TY0541 | T08 native IFP available |
T08 selection_import_t08 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -31.3306 | -1.4079 | 10 | 13 | Pose |
| NMT-TY0541 | T09 native IFP available |
T09 selection_import_t09 |
0.810 | 1.000 | 0.456 | native_similarity | final_rank_score | -19.3469 | -1.09721 | 17 | 9 | Pose |
| NMT-TY0541 | T22 native IFP available |
T22 selection_import_t22 |
0.806 | 1.000 | 0.444 | native_similarity | final_rank_score | -27.6122 | -1.47831 | 23 | 16 | Pose |
| NMT-TY0541 | T01 native IFP available |
T01 selection_import_t01 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -20.5628 | -1.14284 | 18 | 11 | Pose |
| NMT-TY0541 | T11 native IFP available |
T11 selection_import_t11 |
0.776 | 1.000 | 0.359 | native_similarity | final_rank_score | -24.2018 | -1.0561 | 16 | 7 | Pose |
| NMT-TY0541 | T03 native IFP available |
T03 selection_import_t03 |
0.749 | 1.000 | 0.282 | native_similarity | final_rank_score | -29.5019 | -1.2541 | 11 | 11 | Pose |