1 compounds in matrix
3 best compound-target hits listed
3 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 | T03 | T13 | T15 |
|---|---|---|---|---|---|---|
|
Z56849557
[H]N(C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)c1cc(S(=O)(=O)N([H])c2ccc(OC)cc2)ccc1O
|
0.838 | 0.832 | 3 | 0.84 | 0.83 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56849557 [H]N(C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)c1cc(S(=O)(=O)N([H])c2ccc(OC)cc2)ccc1O |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -19.6418 | -0.583125 | 21 | 4 | Pose |
| Z56849557 [H]N(C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)c1cc(S(=O)(=O)N([H])c2ccc(OC)cc2)ccc1O |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -18.7872 | -0.569106 | 15 | 3 | Pose |
| Z56849557 [H]N(C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)c1cc(S(=O)(=O)N([H])c2ccc(OC)cc2)ccc1O |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.829 | 1.000 | 0.510 | native_similarity | final_rank_score | -17.6481 | -0.554381 | 22 | 4 | Pose |