1 compounds in matrix
4 best compound-target hits listed
4 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 | T04 | T09 | T11 |
|---|---|---|---|---|---|---|---|
|
Z32448862
[H]N(C(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc(OC)nc1
|
0.874 | 0.849 | 4 | 0.87 | 0.83 | 0.86 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32448862 [H]N(C(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc(OC)nc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -22.0726 | -0.896591 | 18 | 3 | Pose |
| Z32448862 [H]N(C(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc(OC)nc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -23.753 | -0.908136 | 18 | 3 | Pose |
| Z32448862 [H]N(C(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc(OC)nc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.836 | 1.000 | 0.533 | native_similarity | final_rank_score | -19.4391 | -0.760538 | 18 | 6 | Pose |
| Z32448862 [H]N(C(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc(OC)nc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.825 | 1.000 | 0.501 | native_similarity | final_rank_score | -20.3634 | -0.795764 | 15 | 0 | Pose |