2 compounds in matrix
5 best compound-target hits listed
5 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC230 [H]N(CC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CC[N@+]([H])(C)C3 |
T20 native IFP available |
T20 selection_import_t20 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -18.9772 | -0.766132 | 9 | 6 | Pose |
| TC230 [H]N(CC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CC[N@+]([H])(C)C3 |
T17 native IFP available |
T17 selection_import_t17 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -22.549 | -0.829267 | 16 | 5 | Pose |
| TC230 [H]N(CC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CC[N@+]([H])(C)C3 |
T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -24.5905 | -1.03647 | 9 | 9 | Pose |
| TC230 [H]N(CC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCN(C)C3 |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -22.3988 | -0.869576 | 16 | 3 | Pose |
| TC230 [H]N(CC[N+]([H])([H])[H])c1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CC[N@+]([H])(C)C3 |
T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -19.3659 | -0.867307 | 14 | 4 | Pose |