1 compounds in matrix
14 best compound-target hits listed
14 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 | T03 | T04 | T06 | T08 | T09 | T10 | T11 | T12 | T15 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0655 | 0.904 | 0.833 | 14 | 0.87 | 0.90 | 0.86 | 0.84 | 0.86 | 0.81 | 0.78 | 0.84 | 0.84 | 0.88 | 0.81 | 0.82 | 0.77 | 0.78 |
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-TY0655 | T02 native IFP available |
T02 selection_import_t02 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -29.87 | -1.01887 | 20 | 8 | Pose |
| NMT-TY0655 | T12 native IFP available |
T12 selection_import_t12 |
0.877 | 1.000 | 0.647 | native_similarity | final_rank_score | -26.5256 | -1.0997 | 16 | 10 | Pose |
| NMT-TY0655 | T01 native IFP available |
T01 selection_import_t01 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -29.9041 | -0.958315 | 16 | 7 | Pose |
| NMT-TY0655 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -27.1958 | -0.975157 | 17 | 7 | Pose |
| NMT-TY0655 | T06 native IFP available |
T06 selection_import_t06 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -20.9919 | -0.79909 | 19 | 7 | Pose |
| NMT-TY0655 | T10 native IFP available |
T10 selection_import_t10 |
0.840 | 1.000 | 0.543 | native_similarity | final_rank_score | -26.3803 | -0.939023 | 15 | 12 | Pose |
| NMT-TY0655 | T04 native IFP available |
T04 selection_import_t04 |
0.837 | 1.000 | 0.536 | native_similarity | final_rank_score | -22.2003 | -0.8634 | 17 | 2 | Pose |
| NMT-TY0655 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -25.7264 | -0.889455 | 20 | 6 | Pose |
| NMT-TY0655 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -26.084 | -0.818797 | 16 | 9 | Pose |
| NMT-TY0655 | T08 native IFP available |
T08 selection_import_t08 |
0.814 | 1.000 | 0.470 | native_similarity | final_rank_score | -23.287 | -1.10036 | 17 | 13 | Pose |
| NMT-TY0655 | T15 native IFP available |
T15 selection_import_t15 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -26.3856 | -0.891399 | 19 | 9 | Pose |
| NMT-TY0655 | T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -24.2435 | -0.818891 | 11 | 5 | Pose |
| NMT-TY0655 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -33.4595 | -1.06178 | 16 | 9 | Pose |
| NMT-TY0655 | T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -26.168 | -0.880948 | 19 | 8 | Pose |