1 compounds in matrix
7 best compound-target hits listed
7 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 | T06 | T11 | T12 | T13 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0432 | 0.928 | 0.844 | 7 | 0.80 | 0.88 | 0.88 | 0.91 | 0.71 | 0.80 | 0.93 |
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-TY0432 | T22 native IFP available |
T22 selection_import_t22 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -34.8667 | -1.26026 | 21 | 11 | Pose |
| NMT-TY0432 | T13 native IFP available |
T13 selection_import_t13 |
0.910 | 1.000 | 0.744 | native_similarity | final_rank_score | -32.5083 | -1.3024 | 24 | 11 | Pose |
| NMT-TY0432 | T11 native IFP available |
T11 selection_import_t11 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -20.8428 | -0.857202 | 16 | 4 | Pose |
| NMT-TY0432 | T12 native IFP available |
T12 selection_import_t12 |
0.877 | 1.000 | 0.647 | native_similarity | final_rank_score | -21.4104 | -1.00584 | 16 | 12 | Pose |
| NMT-TY0432 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -15.5774 | -0.915782 | 17 | 3 | Pose |
| NMT-TY0432 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -19.9524 | -0.700868 | 10 | 4 | Pose |
| NMT-TY0432 | T17 native IFP available |
T17 selection_import_t17 |
0.710 | 1.000 | 0.173 | native_similarity | final_rank_score | -14.4333 | -0.837043 | 14 | 8 | Pose |