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 | T15 | T21 |
|---|---|---|---|---|---|---|---|
|
OHD_MAC_23
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12
|
0.879 | 0.838 | 3 | 0.82 | 0.81 | 0.88 | |
|
OHD_MAC_23
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCOCC4)c3)ncnc12
|
0.835 | 0.835 | 1 | 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_MAC_23 [H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.879 | 1.000 | 0.654 | native_similarity | final_rank_score | -13.3664 | -0.56479 | 16 | 9 | Pose |
| OHD_MAC_23 [H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCOCC4)c3)ncnc12 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -23.0566 | -0.624924 | 18 | 4 | Pose |
| OHD_MAC_23 [H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -19.3219 | -0.683686 | 19 | 3 | Pose |
| OHD_MAC_23 [H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCC[N+]4([H])CCOCC4)c3)ncnc12 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -11.3302 | -0.492226 | 16 | 1 | Pose |