2 compounds in matrix
7 best compound-target hits listed
7 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 | T03 | T08 | T12 | T13 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_23
[H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCOCC4)c3)ncnc12
|
0.918 | 0.842 | 3 | 0.77 | 0.83 | 0.92 | ||||
|
OHD_MAC_23
[H]N(c1cccc(OCC[N+]2([H])CCOCC2)c1)c1ncnc2c(N/N=C/c3cccc(Cl)c3)ncnc12
|
0.881 | 0.838 | 4 | 0.83 | 0.83 | 0.88 | 0.81 |
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(OCCN4CCOCC4)c3)ncnc12 |
T12 native IFP available |
T12 selection_import_t12 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -22.6789 | -0.761561 | 18 | 10 | Pose |
| OHD_MAC_23 [H]N(c1cccc(OCC[N+]2([H])CCOCC2)c1)c1ncnc2c(N/N=C/c3cccc(Cl)c3)ncnc12 |
T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -27.8188 | -0.82953 | 20 | 7 | Pose |
| OHD_MAC_23 [H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCOCC4)c3)ncnc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -24.2064 | -0.714945 | 20 | 1 | Pose |
| OHD_MAC_23 [H]N(c1cccc(OCC[N+]2([H])CCOCC2)c1)c1ncnc2c(N/N=C/c3cccc(Cl)c3)ncnc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -27.8859 | -0.90515 | 16 | 7 | Pose |
| OHD_MAC_23 [H]N(c1cccc(OCC[N+]2([H])CCOCC2)c1)c1ncnc2c(N/N=C/c3cccc(Cl)c3)ncnc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -14.0764 | -0.756766 | 17 | 6 | Pose |
| OHD_MAC_23 [H]N(c1cccc(OCC[N+]2([H])CCOCC2)c1)c1ncnc2c(N/N=C/c3cccc(Cl)c3)ncnc12 |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -19.0034 | -0.574398 | 15 | 5 | Pose |
| OHD_MAC_23 [H]N(/N=C/c1cccc(Cl)c1)c1ncnc2c(N([H])c3cccc(OCCN4CCOCC4)c3)ncnc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.772 | 1.000 | 0.349 | native_similarity | final_rank_score | -24.0472 | -0.740409 | 18 | 3 | Pose |