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 | T12 | T13 | T18 |
|---|---|---|---|---|---|---|
|
Z27831235
[H]N(C(=O)CCCc1cn([H])c2ccccc12)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1OC
|
0.918 | 0.855 | 3 | 0.92 | 0.81 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27831235 [H]N(C(=O)CCCc1cn([H])c2ccccc12)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1OC |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -24.0837 | -0.845706 | 18 | 10 | Pose |
| Z27831235 [H]N(C(=O)CCCc1cn([H])c2ccccc12)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1OC |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -25.7174 | -0.717641 | 18 | 3 | Pose |
| Z27831235 [H]N(C(=O)CCCc1cn([H])c2ccccc12)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1OC |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -24.732 | -0.688902 | 23 | 7 | Pose |