1 compounds in matrix
2 best compound-target hits listed
2 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 | T03 | T08 |
|---|---|---|---|---|---|
|
KB_chagas_127
Cc1cc(C)nc(N2CCC(N(Cc3cccnc3)C(=O)c3cccc(C#N)c3)CC2)n1
|
0.841 | 0.837 | 2 | 0.83 | 0.84 |
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_127 Cc1cc(C)nc(N2CCC(N(Cc3cccnc3)C(=O)c3cccc(C#N)c3)CC2)n1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -33.0652 | -1.05383 | 18 | 4 | Pose |
| KB_chagas_127 Cc1cc(C)nc(N2CCC(N(Cc3cccnc3)C(=O)c3cccc(C#N)c3)CC2)n1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -26.5103 | -0.809647 | 20 | 1 | Pose |