1 compounds in matrix
9 best compound-target hits listed
9 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 | T08 | T09 | T10 | T11 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0609 | 0.857 | 0.820 | 9 | 0.85 | 0.85 | 0.86 | 0.77 | 0.86 | 0.84 | 0.80 | 0.76 | 0.79 |
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-TY0609 | T08 native IFP available |
T08 selection_import_t08 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -31.3251 | -1.3373 | 20 | 7 | Pose |
| NMT-TY0609 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -23.767 | -1.03701 | 13 | 11 | Pose |
| NMT-TY0609 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -26.4681 | -1.16757 | 15 | 8 | Pose |
| NMT-TY0609 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -27.8314 | -1.21926 | 15 | 8 | Pose |
| NMT-TY0609 | T11 native IFP available |
T11 selection_import_t11 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -26.007 | -1.05598 | 19 | 6 | Pose |
| NMT-TY0609 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -25.5635 | -1.11799 | 16 | 8 | Pose |
| NMT-TY0609 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.3172 | -0.919352 | 14 | 5 | Pose |
| NMT-TY0609 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -26.8763 | -1.09158 | 15 | 9 | Pose |
| NMT-TY0609 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -26.5012 | -1.08354 | 16 | 9 | Pose |