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 | T13 | T20 | T21 |
|---|---|---|---|---|---|---|---|
|
KB_HAT_116
[H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1
|
0.972 | 0.906 | 4 | 0.85 | 0.89 | 0.97 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -19.9854 | -0.666292 | 10 | 6 | Pose |
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -25.8079 | -0.890984 | 16 | 6 | Pose |
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -30.1879 | -1.05766 | 19 | 9 | Pose |
| KB_HAT_116 [H]O[C@H]1CC[C@H](N([H])c2ncc(Br)c(N([H])c3cccc4c3C(=O)N([H])C4)n2)CC1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -21.5773 | -0.929136 | 19 | 1 | Pose |