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 | T03 | T04 | T05 | T06 | T10 | T14 | T15 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0411 | 0.907 | 0.812 | 12 | 0.80 | 0.80 | 0.77 | 0.87 | 0.81 | 0.91 | 0.83 | 0.74 | 0.80 | 0.76 | 0.76 | 0.90 |
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-TY0411 | T06 native IFP available |
T06 selection_import_t06 |
0.907 | 1.000 | 0.733 | native_similarity | final_rank_score | -24.2745 | -1.23041 | 16 | 10 | Pose |
| NMT-TY0411 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -19.9316 | -0.968003 | 10 | 3 | Pose |
| NMT-TY0411 | T04 native IFP available |
T04 selection_import_t04 |
0.870 | 1.000 | 0.629 | native_similarity | final_rank_score | -20.0212 | -1.21827 | 13 | 7 | Pose |
| NMT-TY0411 | T10 native IFP available |
T10 selection_import_t10 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -24.5852 | -1.2498 | 10 | 15 | Pose |
| NMT-TY0411 | T05 native IFP available |
T05 selection_import_t05 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -28.4593 | -1.46745 | 11 | 9 | Pose |
| NMT-TY0411 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -28.6624 | -1.42934 | 16 | 13 | Pose |
| NMT-TY0411 | T02 native IFP available |
T02 selection_import_t02 |
0.800 | 1.000 | 0.430 | native_similarity | final_rank_score | -28.1728 | -1.29645 | 13 | 5 | Pose |
| NMT-TY0411 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -29.9063 | -1.5105 | 14 | 6 | Pose |
| NMT-TY0411 | T03 native IFP available |
T03 selection_import_t03 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -27.4507 | -1.39656 | 15 | 9 | Pose |
| NMT-TY0411 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -32.5631 | -1.61668 | 16 | 12 | Pose |
| NMT-TY0411 | T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -25.01 | -1.22396 | 17 | 11 | Pose |
| NMT-TY0411 | T14 native IFP available |
T14 selection_import_t14 |
0.736 | 1.000 | 0.247 | native_similarity | final_rank_score | -24.5776 | -1.14305 | 13 | 5 | Pose |