2 compounds in matrix
6 best compound-target hits listed
6 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 | T04 | T07 | T09 | T13 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
OHD_ACDS_25
[H]N([H])CC(c1cn([H])c2cc(Cl)ccc12)c1cn([H])c2cc(Cl)ccc12
|
0.956 | 0.907 | 2 | 0.86 | 0.96 | ||||
|
OHD_ACDS_25
[H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3cc(Cl)ccc23)c2ccc(Cl)cc21
|
0.893 | 0.867 | 4 | 0.89 | 0.85 | 0.88 | 0.85 |
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_25 [H]N([H])CC(c1cn([H])c2cc(Cl)ccc12)c1cn([H])c2cc(Cl)ccc12 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -18.3964 | -0.817557 | 8 | 4 | Pose |
| OHD_ACDS_25 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3cc(Cl)ccc23)c2ccc(Cl)cc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -23.3577 | -1.08962 | 19 | 3 | Pose |
| OHD_ACDS_25 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3cc(Cl)ccc23)c2ccc(Cl)cc21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -32.8162 | -1.47119 | 13 | 5 | Pose |
| OHD_ACDS_25 [H]N([H])CC(c1cn([H])c2cc(Cl)ccc12)c1cn([H])c2cc(Cl)ccc12 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -23.5779 | -1.1523 | 16 | 3 | Pose |
| OHD_ACDS_25 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3cc(Cl)ccc23)c2ccc(Cl)cc21 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -23.8048 | -1.07613 | 17 | 2 | Pose |
| OHD_ACDS_25 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3cc(Cl)ccc23)c2ccc(Cl)cc21 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -18.6691 | -0.987716 | 13 | 5 | Pose |