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 | T06 | T08 | T09 | T10 | T11 | T12 | T15 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0940 | 0.936 | 0.836 | 12 | 0.81 | 0.81 | 0.91 | 0.87 | 0.77 | 0.86 | 0.82 | 0.91 | 0.79 | 0.77 | 0.80 | 0.94 |
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-TY0940 | T20 native IFP available |
T20 selection_import_t20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -17.4676 | -0.808224 | 10 | 8 | Pose |
| NMT-TY0940 | T06 native IFP available |
T06 selection_import_t06 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -21.6733 | -0.96164 | 22 | 6 | Pose |
| NMT-TY0940 | T12 native IFP available |
T12 selection_import_t12 |
0.905 | 1.000 | 0.730 | native_similarity | final_rank_score | -25.3507 | -1.12425 | 14 | 13 | Pose |
| NMT-TY0940 | T08 native IFP available |
T08 selection_import_t08 |
0.865 | 1.000 | 0.616 | native_similarity | final_rank_score | -30.1267 | -1.34941 | 17 | 13 | Pose |
| NMT-TY0940 | T10 native IFP available |
T10 selection_import_t10 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -22.1326 | -1.02312 | 13 | 15 | Pose |
| NMT-TY0940 | T11 native IFP available |
T11 selection_import_t11 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -21.4293 | -1.00604 | 17 | 6 | Pose |
| NMT-TY0940 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -30.8008 | -1.23395 | 15 | 7 | Pose |
| NMT-TY0940 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -30.9111 | -1.24508 | 15 | 6 | Pose |
| NMT-TY0940 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.4171 | -0.856748 | 13 | 7 | Pose |
| NMT-TY0940 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -23.8404 | -1.02269 | 15 | 10 | Pose |
| NMT-TY0940 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -27.563 | -1.14049 | 15 | 10 | Pose |
| NMT-TY0940 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -25.4418 | -1.00298 | 18 | 10 | Pose |