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 | T06 | T09 | T11 | T15 |
|---|---|---|---|---|---|---|---|
|
Z235511374
[H]Oc1cccc(N([H])C(=O)CSc2ncnc3sc(C)cc23)c1
|
0.846 | 0.803 | 4 | 0.81 | 0.77 | 0.85 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z235511374 [H]Oc1cccc(N([H])C(=O)CSc2ncnc3sc(C)cc23)c1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -20.093 | -1.15 | 15 | 5 | Pose |
| Z235511374 [H]Oc1cccc(N([H])C(=O)CSc2ncnc3sc(C)cc23)c1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -25.036 | -1.12693 | 16 | 1 | Pose |
| Z235511374 [H]Oc1cccc(N([H])C(=O)CSc2ncnc3sc(C)cc23)c1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -22.294 | -0.970464 | 14 | 5 | Pose |
| Z235511374 [H]Oc1cccc(N([H])C(=O)CSc2ncnc3sc(C)cc23)c1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -24.1398 | -1.1663 | 15 | 5 | Pose |