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 | T13 | T14 | T15 |
|---|---|---|---|---|---|---|---|
|
Z47741866
[H]Oc1ccc([C@H]2C(C(=O)N([H])c3ccc(OC)cc3)=C(C)N([H])C(=S)N2[H])cc1
|
0.881 | 0.816 | 4 | 0.88 | 0.85 | 0.76 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z47741866 [H]Oc1ccc([C@H]2C(C(=O)N([H])c3ccc(OC)cc3)=C(C)N([H])C(=S)N2[H])cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -25.774 | -1.1141 | 16 | 8 | Pose |
| Z47741866 [H]Oc1ccc([C@H]2C(C(=O)N([H])c3ccc(OC)cc3)=C(C)N([H])C(=S)N2[H])cc1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -21.6522 | -0.950014 | 14 | 6 | Pose |
| Z47741866 [H]Oc1ccc([C@H]2C(C(=O)N([H])c3ccc(OC)cc3)=C(C)N([H])C(=S)N2[H])cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -18.4075 | -0.760226 | 14 | 2 | Pose |
| Z47741866 [H]Oc1ccc([C@H]2C(C(=O)N([H])c3ccc(OC)cc3)=C(C)N([H])C(=S)N2[H])cc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.762 | 1.000 | 0.320 | native_similarity | final_rank_score | -16.62 | -0.708788 | 10 | 7 | Pose |