1 compounds in matrix
3 best compound-target hits listed
3 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 | T06 | T09 | T18 |
|---|---|---|---|---|---|---|
|
OHD_DCM_37
[H]N(Cc1cccc2ccccc12)C(=S)N([H])N([H])c1ccc([N+](=O)O)cc1
|
0.805 | 0.794 | 3 | 0.81 | 0.78 | 0.79 |
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_DCM_37 [H]N(Cc1cccc2ccccc12)C(=S)N([H])N([H])c1ccc([N+](=O)O)cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -22.8328 | -0.913186 | 16 | 3 | Pose |
| OHD_DCM_37 [H]N(Cc1cccc2ccccc12)C(=S)N([H])N([H])c1ccc([N+](=O)O)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.9376 | -0.85844 | 14 | 4 | Pose |
| OHD_DCM_37 [H]N(Cc1cccc2ccccc12)C(=S)N([H])N([H])c1ccc([N+](=O)O)cc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -35.5754 | -1.33887 | 15 | 8 | Pose |