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 | T06 | T16 |
|---|---|---|---|---|---|
|
KB_Leish_43
[H]Oc1ccc(N2CCN(C(=O)CCc3ccc(-c4ccccc4)o3)CC2)cc1
|
0.891 | 0.855 | 2 | 0.89 | 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_43 [H]Oc1ccc(N2CCN(C(=O)CCc3ccc(-c4ccccc4)o3)CC2)cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -24.0974 | -0.886636 | 19 | 2 | Pose |
| KB_Leish_43 [H]Oc1ccc(N2CCN(C(=O)CCc3ccc(-c4ccccc4)o3)CC2)cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.0965 | -0.764001 | 15 | 3 | Pose |