2 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 | T02 | T03 | T09 | T16 |
|---|---|---|---|---|---|---|---|
|
OHD_ACDS_32
[H]N(CC(C)C)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12
|
0.916 | 0.895 | 2 | 0.92 | 0.87 | ||
|
OHD_ACDS_32
[H]n1cc(C(C[N+]([H])([H])CC(C)C)c2cn([H])c3cc(Br)ccc23)c2ccc(Br)cc21
|
0.872 | 0.854 | 2 | 0.87 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_32 [H]N(CC(C)C)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.916 | 1.000 | 0.760 | native_similarity | final_rank_score | -20.5691 | -0.918738 | 21 | 3 | Pose |
| OHD_ACDS_32 [H]N(CC(C)C)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -20.0 | -0.916949 | 18 | 3 | Pose |
| OHD_ACDS_32 [H]n1cc(C(C[N+]([H])([H])CC(C)C)c2cn([H])c3cc(Br)ccc23)c2ccc(Br)cc21 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -24.7735 | -0.961296 | 19 | 2 | Pose |
| OHD_ACDS_32 [H]n1cc(C(C[N+]([H])([H])CC(C)C)c2cn([H])c3cc(Br)ccc23)c2ccc(Br)cc21 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -15.7367 | -0.786435 | 16 | 3 | Pose |