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 | T08 | T09 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|
|
OHD_ACDS_34
[H]N(Cc1ccc(Cl)cc1)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12
|
0.872 | 0.824 | 3 | 0.87 | 0.80 | 0.80 | ||
|
OHD_ACDS_34
[H]n1cc(C(C[N+]([H])([H])Cc2ccc(Cl)cc2)c2cn([H])c3cc(Br)ccc23)c2ccc(Br)cc21
|
0.854 | 0.839 | 2 | 0.85 | 0.82 |
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_34 [H]N(Cc1ccc(Cl)cc1)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -26.2442 | -0.934705 | 19 | 2 | Pose |
| OHD_ACDS_34 [H]n1cc(C(C[N+]([H])([H])Cc2ccc(Cl)cc2)c2cn([H])c3cc(Br)ccc23)c2ccc(Br)cc21 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -27.1063 | -1.01204 | 17 | 4 | Pose |
| OHD_ACDS_34 [H]n1cc(C(C[N+]([H])([H])Cc2ccc(Cl)cc2)c2cn([H])c3cc(Br)ccc23)c2ccc(Br)cc21 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -17.6101 | -0.695012 | 12 | 3 | Pose |
| OHD_ACDS_34 [H]N(Cc1ccc(Cl)cc1)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.25 | -0.71859 | 16 | 3 | Pose |
| OHD_ACDS_34 [H]N(Cc1ccc(Cl)cc1)CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -22.3779 | -0.759462 | 16 | 1 | Pose |