2 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 | T02 | T06 | T07 | T18 |
|---|---|---|---|---|---|---|---|
|
KB_chagas_112
[H]n1cc(C[N@@+]2([H])CCCN(c3cccc(C)[n+]3[H])CC2)c2ccccc21
|
0.834 | 0.834 | 1 | 0.83 | |||
|
KB_chagas_112
[H]n1cc(C[N@@+]2([H])CCCN(c3cccc(C)n3)CC2)c2ccccc21
|
0.805 | 0.785 | 3 | 0.79 | 0.81 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_112 [H]n1cc(C[N@@+]2([H])CCCN(c3cccc(C)[n+]3[H])CC2)c2ccccc21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -29.3096 | -1.30793 | 14 | 2 | Pose |
| KB_chagas_112 [H]n1cc(C[N@@+]2([H])CCCN(c3cccc(C)n3)CC2)c2ccccc21 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -23.5247 | -0.982777 | 16 | 1 | Pose |
| KB_chagas_112 [H]n1cc(C[N@@+]2([H])CCCN(c3cccc(C)n3)CC2)c2ccccc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -21.4293 | -0.925631 | 14 | 1 | Pose |
| KB_chagas_112 [H]n1cc(C[N@@+]2([H])CCCN(c3cccc(C)n3)CC2)c2ccccc21 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -24.0238 | -0.93282 | 12 | 3 | Pose |