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 | T02 | T04 |
|---|---|---|---|---|---|
|
KB_Leish_72
[H]OCCn1c(=O)c(CN([H])c2ccc3c(c2)OCO3)cc2cc(C)c(C)cc21
|
0.919 | 0.866 | 2 | 0.92 | 0.81 |
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_72 [H]OCCn1c(=O)c(CN([H])c2ccc3c(c2)OCO3)cc2cc(C)c(C)cc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -24.9729 | -0.920697 | 21 | 4 | Pose |
| KB_Leish_72 [H]OCCn1c(=O)c(CN([H])c2ccc3c(c2)OCO3)cc2cc(C)c(C)cc21 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -22.4252 | -0.854515 | 12 | 1 | Pose |