1 compounds in matrix
12 best compound-target hits listed
12 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 | T02 | T04 | T06 | T08 | T12 | T13 | T15 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0621 | 0.922 | 0.841 | 12 | 0.79 | 0.82 | 0.82 | 0.87 | 0.86 | 0.91 | 0.89 | 0.80 | 0.79 | 0.81 | 0.92 | 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-TY0621 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -21.0777 | -0.659938 | 12 | 6 | Pose |
| NMT-TY0621 | T12 native IFP available |
T12 selection_import_t12 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -25.3705 | -0.963547 | 15 | 10 | Pose |
| NMT-TY0621 | T13 native IFP available |
T13 selection_import_t13 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -28.398 | -1.00962 | 17 | 9 | Pose |
| NMT-TY0621 | T06 native IFP available |
T06 selection_import_t06 |
0.873 | 1.000 | 0.639 | native_similarity | final_rank_score | -18.3238 | -0.78987 | 19 | 4 | Pose |
| NMT-TY0621 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -35.9638 | -1.29932 | 15 | 10 | Pose |
| NMT-TY0621 | T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -24.8747 | -0.926537 | 16 | 6 | Pose |
| NMT-TY0621 | T04 native IFP available |
T04 selection_import_t04 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -25.5191 | -0.855947 | 14 | 1 | Pose |
| NMT-TY0621 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -21.2289 | -0.759293 | 14 | 7 | Pose |
| NMT-TY0621 | T22 native IFP available |
T22 selection_import_t22 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -31.8963 | -1.11058 | 21 | 15 | Pose |
| NMT-TY0621 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -24.2502 | -0.868419 | 17 | 5 | Pose |
| NMT-TY0621 | T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -25.3743 | -0.840004 | 18 | 9 | Pose |
| NMT-TY0621 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -27.6065 | -0.975895 | 15 | 6 | Pose |