4 compounds in matrix
7 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 | T03 | T11 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2020_55
[H]N(C)C(=O)N([H])c1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
|
0.905 | 0.858 | 2 | 0.90 | 0.81 | ||||
|
OHD_TB2020_5
[H]n1c(-c2cc3ccccc3nc2OC)cnc1[C@@H]1C[N@+]([H])(C[C@H]2CCOC2)CCN1C(=O)n1c(C(F)(F)F)nc2ccccc21
|
0.867 | 0.833 | 3 | 0.82 | 0.81 | 0.87 | |||
|
OHD_TB2020_54
[H]N(C(=O)N([H])c1ccc(-c2cc(N3CCOCC3)c3c(c2)N(CC)N([H])[N+]3([H])[H])cc1)c1ccc(C(=O)N2CCN(C)CC2)cc1
|
0.836 | 0.836 | 1 | 0.84 | |||||
|
OHD_TB2020_55
[H]N(C)C(=O)N([H])c1ccc(-c2nc3c(cnn3C3CCC4(CC3)OCCO4)c(N3C[C@H]4CC[C@@H](C3)O4)[n+]2[H])cc1
|
0.820 | 0.820 | 1 | 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_55 [H]N(C)C(=O)N([H])c1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.905 | 1.000 | 0.727 | native_similarity | final_rank_score | -21.167 | -0.600434 | 16 | 3 | Pose |
| OHD_TB2020_5 [H]n1c(-c2cc3ccccc3nc2OC)cnc1[C@@H]1C[N@+]([H])(C[C@H]2CCOC2)CCN1C(=O)n1c(C(F)(F)F)nc2ccccc21 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -18.0678 | -0.392755 | 15 | 3 | Pose |
| OHD_TB2020_54 [H]N(C(=O)N([H])c1ccc(-c2cc(N3CCOCC3)c3c(c2)N(CC)N([H])[N+]3([H])[H])cc1)c1ccc(C(=O)N2CCN(C)CC2)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -24.0251 | -0.573037 | 20 | 2 | Pose |
| OHD_TB2020_5 [H]n1c(-c2cc3ccccc3nc2OC)cnc1[C@@H]1C[N@+]([H])(C[C@H]2CCOC2)CCN1C(=O)n1c(C(F)(F)F)nc2ccccc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -20.6429 | -0.503435 | 19 | 0 | Pose |
| OHD_TB2020_55 [H]N(C)C(=O)N([H])c1ccc(-c2nc3c(cnn3C3CCC4(CC3)OCCO4)c(N3C[C@H]4CC[C@@H](C3)O4)[n+]2[H])cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -22.6771 | -0.74476 | 17 | 6 | Pose |
| OHD_TB2020_55 [H]N(C)C(=O)N([H])c1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -19.7978 | -0.576458 | 13 | 5 | Pose |
| OHD_TB2020_5 [H]n1c(-c2cc3ccccc3nc2OC)cnc1[C@@H]1C[N@+]([H])(C[C@H]2CCOC2)CCN1C(=O)n1c(C(F)(F)F)nc2ccccc21 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -15.7059 | -0.494608 | 17 | 0 | Pose |