1 compounds in matrix
16 best compound-target hits listed
16 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 | T05 | T06 | T09 | T11 | T12 | T13 | T15 | T16 | T17 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0622 | 0.953 | 0.833 | 16 | 0.85 | 0.81 | 0.82 | 0.86 | 0.87 | 0.77 | 0.84 | 0.91 | 0.86 | 0.80 | 0.76 | 0.79 | 0.80 | 0.73 | 0.95 | 0.91 |
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-TY0622 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -22.1976 | -0.859185 | 12 | 9 | Pose |
| NMT-TY0622 | T12 native IFP available |
T12 selection_import_t12 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -28.179 | -1.15199 | 14 | 10 | Pose |
| NMT-TY0622 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -24.8257 | -1.02174 | 17 | 12 | Pose |
| NMT-TY0622 | T06 native IFP available |
T06 selection_import_t06 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -25.0395 | -0.951549 | 17 | 4 | Pose |
| NMT-TY0622 | T05 native IFP available |
T05 selection_import_t05 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -28.7499 | -1.12204 | 15 | 9 | Pose |
| NMT-TY0622 | T13 native IFP available |
T13 selection_import_t13 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -26.887 | -1.25064 | 18 | 9 | Pose |
| NMT-TY0622 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -28.1056 | -1.23963 | 15 | 8 | Pose |
| NMT-TY0622 | T11 native IFP available |
T11 selection_import_t11 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -28.9578 | -1.13363 | 19 | 5 | Pose |
| NMT-TY0622 | T03 native IFP available |
T03 selection_import_t03 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -29.8519 | -1.10716 | 13 | 6 | Pose |
| NMT-TY0622 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -28.4754 | -1.22019 | 15 | 6 | Pose |
| NMT-TY0622 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -29.4186 | -1.16596 | 16 | 9 | Pose |
| NMT-TY0622 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -19.9983 | -0.86609 | 13 | 5 | Pose |
| NMT-TY0622 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -26.5042 | -1.05383 | 19 | 6 | Pose |
| NMT-TY0622 | T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -28.6792 | -1.13668 | 14 | 9 | Pose |
| NMT-TY0622 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -21.0428 | -0.940735 | 16 | 11 | Pose |
| NMT-TY0622 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.235 | native_similarity | final_rank_score | -31.5197 | -1.35584 | 17 | 14 | Pose |