3 compounds in matrix
4 best compound-target hits listed
4 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 | T09 | T13 | T14 |
|---|---|---|---|---|---|---|---|
|
Z49894254
[H]n1c[n+]([H])/c(=N\[N+]([H])=C/c2ccc(C(C)C)cc2)c2c3c(sc21)CCCC3
|
0.879 | 0.817 | 2 | 0.88 | 0.76 | ||
|
Z49894254
[H]N(/N=C\c1ccc(C(C)C)cc1)c1ncnc2sc3c(c12)CCCC3
|
0.869 | 0.869 | 1 | 0.87 | |||
|
Z49894254
[H]n1c[n+]([H])/c(=N\[N+]([H])=C\c2ccc(C(C)C)cc2)c2c3c(sc21)CCCC3
|
0.778 | 0.778 | 1 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49894254 [H]n1c[n+]([H])/c(=N\[N+]([H])=C/c2ccc(C(C)C)cc2)c2c3c(sc21)CCCC3 |
T01 native IFP available |
T01 selection_import_t01 |
0.879 | 1.000 | 0.653 | native_similarity | final_rank_score | -24.9833 | -1.0578 | 16 | 3 | Pose |
| Z49894254 [H]N(/N=C\c1ccc(C(C)C)cc1)c1ncnc2sc3c(c12)CCCC3 |
T13 native IFP available |
T13 selection_import_t13 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -30.775 | -1.11692 | 15 | 8 | Pose |
| Z49894254 [H]n1c[n+]([H])/c(=N\[N+]([H])=C\c2ccc(C(C)C)cc2)c2c3c(sc21)CCCC3 |
T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -19.49 | -0.918311 | 15 | 3 | Pose |
| Z49894254 [H]n1c[n+]([H])/c(=N\[N+]([H])=C/c2ccc(C(C)C)cc2)c2c3c(sc21)CCCC3 |
T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -22.7587 | -1.07471 | 14 | 5 | Pose |