2 compounds in matrix
9 best compound-target hits listed
9 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 | T07 | T08 | T09 | T14 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2
|
0.922 | 0.844 | 5 | 0.85 | 0.84 | 0.79 | 0.81 | 0.92 | ||||
|
OHD_TB2020_44
[H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2
|
0.869 | 0.824 | 4 | 0.83 | 0.78 | 0.87 | 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_TB2020_44 [H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -17.0404 | -0.563627 | 12 | 6 | Pose |
| OHD_TB2020_44 [H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -24.8948 | -0.866971 | 20 | 6 | Pose |
| OHD_TB2020_44 [H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -25.5678 | -0.7294 | 19 | 2 | Pose |
| OHD_TB2020_44 [H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -21.9117 | -0.488582 | 14 | 3 | Pose |
| OHD_TB2020_44 [H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -27.4889 | -0.740588 | 21 | 2 | Pose |
| OHD_TB2020_44 [H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -23.32 | -0.655116 | 18 | 5 | Pose |
| OHD_TB2020_44 [H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -19.9002 | -0.521317 | 10 | 3 | Pose |
| OHD_TB2020_44 [H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1C[N@@+]([H])(Cc1ccc(OC)c3ccccc13)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -22.4896 | -0.702682 | 17 | 2 | Pose |
| OHD_TB2020_44 [H]N(Cc1cccc2ccccc12)C(=O)c1nn(CC[N+]([H])([H])[H])c2c1CN(Cc1ccc(OC)c3ccccc13)C2 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.781 | 1.000 | 0.374 | native_similarity | final_rank_score | -31.7023 | -0.851611 | 14 | 4 | Pose |