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 | T07 |
|---|---|---|---|---|---|
|
MK157
[H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(c1nc(CCc3ccc(OC)c(OC)c3)no1)O2
|
0.855 | 0.849 | 2 | 0.84 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK157 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(c1nc(CCc3ccc(OC)c(OC)c3)no1)O2 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -27.4591 | -0.896876 | 18 | 4 | Pose |
| MK157 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(c1nc(CCc3ccc(OC)c(OC)c3)no1)O2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.0925 | -0.78344 | 19 | 3 | Pose |