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 | T03 | T04 | T09 | T12 | T13 | T15 | T16 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0671 | 0.870 | 0.802 | 9 | 0.81 | 0.82 | 0.76 | 0.87 | 0.86 | 0.80 | 0.75 | 0.80 | 0.74 |
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-TY0671 | T12 native IFP available |
T12 selection_import_t12 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -24.6113 | -0.9943 | 15 | 10 | Pose |
| NMT-TY0671 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -21.9883 | -0.9719 | 22 | 11 | Pose |
| NMT-TY0671 | T04 native IFP available |
T04 selection_import_t04 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -23.8962 | -0.837606 | 14 | 1 | Pose |
| NMT-TY0671 | T03 native IFP available |
T03 selection_import_t03 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -29.7334 | -1.00043 | 14 | 5 | Pose |
| NMT-TY0671 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -27.2792 | -0.938777 | 16 | 10 | Pose |
| NMT-TY0671 | T17 native IFP available |
T17 selection_import_t17 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -23.2595 | -0.794133 | 20 | 9 | Pose |
| NMT-TY0671 | T09 native IFP available |
T09 selection_import_t09 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -27.8504 | -0.914304 | 14 | 10 | Pose |
| NMT-TY0671 | T16 native IFP available |
T16 selection_import_t16 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -25.6391 | -0.889515 | 18 | 11 | Pose |
| NMT-TY0671 | T19 native IFP available |
T19 selection_import_t19 |
0.739 | 1.000 | 0.255 | native_similarity | final_rank_score | -28.9894 | -1.08809 | 19 | 10 | Pose |