1 compounds in matrix
5 best compound-target hits listed
5 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 | T01 | T02 | T03 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|
|
Z33269755
[H]N(C(=O)c1ccc2c(c1)N([H])C(=O)CS2)c1ccc(OC)c(S(=O)(=O)N([H])c2ccc(Br)cc2)c1
|
0.915 | 0.820 | 5 | 0.84 | 0.82 | 0.78 | 0.74 | 0.91 |
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 |
T22 native IFP available |
T22 selection_import_t22 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -30.9262 | -1.0098 | 25 | 13 | 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 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -22.7537 | -0.778051 | 19 | 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 selection_import_t02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -24.8327 | -0.775127 | 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 |
T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -17.9326 | -0.848909 | 17 | 3 | 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 |
T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -22.9307 | -0.742342 | 15 | 4 | Pose |