2 compounds in matrix
5 best compound-target hits listed
5 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 | T01 | T02 | T08 | T09 | T14 |
|---|---|---|---|---|---|---|---|---|
|
OHD_ACDS_33
[H]n1cc(C(C[N+]([H])([H])Cc2ccc(F)cc2)c2cn([H])c3cc(Br)ccc23)c2ccc(Br)cc21
|
0.916 | 0.851 | 2 | 0.92 | 0.79 | |||
|
OHD_ACDS_33
[H]N(Cc1ccc(F)cc1)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12
|
0.893 | 0.872 | 3 | 0.89 | 0.85 | 0.87 |
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_33 [H]n1cc(C(C[N+]([H])([H])Cc2ccc(F)cc2)c2cn([H])c3cc(Br)ccc23)c2ccc(Br)cc21 |
T02 native IFP available |
T02 selection_import_t02 |
0.916 | 1.000 | 0.760 | native_similarity | final_rank_score | -25.018 | -0.880069 | 21 | 2 | Pose |
| OHD_ACDS_33 [H]N(Cc1ccc(F)cc1)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -26.0602 | -0.843549 | 19 | 2 | Pose |
| OHD_ACDS_33 [H]N(Cc1ccc(F)cc1)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -25.406 | -0.917305 | 19 | 2 | Pose |
| OHD_ACDS_33 [H]N(Cc1ccc(F)cc1)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -34.2668 | -1.12814 | 19 | 2 | Pose |
| OHD_ACDS_33 [H]n1cc(C(C[N+]([H])([H])Cc2ccc(F)cc2)c2cn([H])c3cc(Br)ccc23)c2ccc(Br)cc21 |
T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -18.7206 | -0.773857 | 12 | 3 | Pose |