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 | T03 | T05 | T06 | T09 | T10 | T12 | T13 | T15 | T16 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0602 | 0.902 | 0.830 | 12 | 0.81 | 0.84 | 0.85 | 0.85 | 0.79 | 0.86 | 0.90 | 0.89 | 0.80 | 0.76 | 0.80 | 0.80 |
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-TY0602 | T12 native IFP available |
T12 selection_import_t12 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -26.3976 | -1.13785 | 13 | 11 | Pose |
| NMT-TY0602 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -28.8656 | -1.18293 | 22 | 12 | Pose |
| NMT-TY0602 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -20.2639 | -1.05098 | 13 | 12 | Pose |
| NMT-TY0602 | T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -29.7247 | -1.1672 | 13 | 13 | Pose |
| NMT-TY0602 | T06 native IFP available |
T06 selection_import_t06 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -16.4093 | -0.969391 | 17 | 6 | Pose |
| NMT-TY0602 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -27.1471 | -1.22883 | 14 | 9 | Pose |
| NMT-TY0602 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -28.4071 | -1.24281 | 15 | 7 | Pose |
| NMT-TY0602 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -24.8485 | -1.06469 | 16 | 7 | Pose |
| NMT-TY0602 | T22 native IFP available |
T22 selection_import_t22 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -31.8099 | -1.3346 | 21 | 16 | Pose |
| NMT-TY0602 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -24.1381 | -0.942176 | 13 | 5 | Pose |
| NMT-TY0602 | T09 native IFP available |
T09 selection_import_t09 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -24.7513 | -1.07629 | 15 | 9 | Pose |
| NMT-TY0602 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -28.5869 | -1.20228 | 16 | 11 | Pose |