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 | T10 |
|---|---|---|---|---|---|
|
Z31223999
[H]N(CC)c1nc(CSc2ccccc2)nc2sc(C)c(C)c12
|
0.884 | 0.850 | 2 | 0.82 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31223999 [H]N(CC)c1nc(CSc2ccccc2)nc2sc(C)c(C)c12 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -24.4628 | -1.02137 | 15 | 6 | Pose |
| Z31223999 [H]N(CC)c1nc(CSc2ccccc2)nc2sc(C)c(C)c12 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -24.7229 | -1.10397 | 17 | 0 | Pose |