2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56802793 Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S |
T12 native IFP available |
T12 selection_import_t12 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -25.6489 | -1.51574 | 16 | 10 | Pose |
| Z56802793 Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S |
T10 native IFP available |
T10 selection_import_t10 |
0.931 | 1.000 | 0.802 | native_similarity | final_rank_score | -23.8348 | -1.41951 | 17 | 7 | Pose |
| Z56802793 Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S |
T21 native IFP available |
T21 selection_import_t21 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -24.9974 | -1.35055 | 14 | 7 | Pose |
| Z56802793 [H]Sc1nn([H])c(CSc2sc3ccccc3[n+]2[H])[n+]1C |
T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -26.7594 | -1.42824 | 14 | 6 | Pose |
| Z56802793 Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S |
T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -25.319 | -1.47357 | 11 | 3 | Pose |
| Z56802793 [H]Sc1nn([H])c(CSc2sc3ccccc3[n+]2[H])[n+]1C |
T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -25.4237 | -1.40358 | 15 | 5 | Pose |
| Z56802793 Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S |
T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -20.4768 | -1.25601 | 13 | 6 | Pose |