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 | T16 |
|---|---|---|---|---|---|
|
KB_Leish_66
[H]N(Cc1ccc(-c2n(C)cc[n+]2[H])cc1Cl)C(=O)c1ccc2c(c1)CCN2c1nc(C)nc(N([H])C)n1
|
0.826 | 0.823 | 2 | 0.83 | 0.82 |
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_Leish_66 [H]N(Cc1ccc(-c2n(C)cc[n+]2[H])cc1Cl)C(=O)c1ccc2c(c1)CCN2c1nc(C)nc(N([H])C)n1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -22.74 | -0.759145 | 18 | 3 | Pose |
| KB_Leish_66 [H]N(Cc1ccc(-c2n(C)cc[n+]2[H])cc1Cl)C(=O)c1ccc2c(c1)CCN2c1nc(C)nc(N([H])C)n1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.6316 | -0.669795 | 15 | 2 | Pose |