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 | T02 | T11 | T20 |
|---|---|---|---|---|---|---|
|
Z33269755
[H]N(C(=O)c1ccc2c(c1)N([H])C(=O)CS2)c1ccc(OC)c(S(=O)(=O)N([H])c2ccc(Br)cc2)c1
|
0.884 | 0.860 | 3 | 0.82 | 0.88 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z33269755 [H]N(C(=O)c1ccc2c(c1)N([H])C(=O)CS2)c1ccc(OC)c(S(=O)(=O)N([H])c2ccc(Br)cc2)c1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -20.7335 | -0.678494 | 17 | 2 | Pose |
| Z33269755 [H]N(C(=O)c1ccc2c(c1)N([H])C(=O)CS2)c1ccc(OC)c(S(=O)(=O)N([H])c2ccc(Br)cc2)c1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -10.7695 | -0.467252 | 10 | 4 | Pose |
| Z33269755 [H]N(C(=O)c1ccc2c(c1)N([H])C(=O)CS2)c1ccc(OC)c(S(=O)(=O)N([H])c2ccc(Br)cc2)c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -24.8327 | -0.775127 | 17 | 2 | Pose |