2 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 | T04 | T12 |
|---|---|---|---|---|---|
|
KB_Leish_49
[H]Oc1c(-c2nc(CCc3ccccc3)n([H])n2)ncc2cccnc12
|
0.937 | 0.937 | 1 | 0.94 | |
|
KB_Leish_49
[H]n1c(CCc2ccccc2)nnc1-c1c(O)c2ncccc2c[n+]1[H]
|
0.800 | 0.800 | 1 | 0.80 |
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_49 [H]Oc1c(-c2nc(CCc3ccccc3)n([H])n2)ncc2cccnc12 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -28.0849 | -1.11825 | 16 | 10 | Pose |
| KB_Leish_49 [H]n1c(CCc2ccccc2)nnc1-c1c(O)c2ncccc2c[n+]1[H] |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -21.9281 | -1.03699 | 10 | 2 | Pose |