6 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 | T07 | T11 | T14 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2020_28
[H]N(C(=S)N([H])[C@@H](Cc1ccccc1)C(=O)N([H])[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCN([H])S(=O)(=O)c1cccc2ccccc12)c1ccc(C(F)(F)F)cc1
|
0.914 | 0.914 | 1 | 0.91 | |||||
|
OHD_TB2020_25
[H][N+]([H])([H])CCCCCC[N@@+]1([H])CC[C@H]2COc3ccccc3[C@H]21
|
0.885 | 0.885 | 1 | 0.89 | |||||
|
OHD_TB2020_29
[H]N(C(=O)N([H])[C@@H](Cc1ccccc1)C(=O)N([H])[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCN([H])S(=O)(=O)c1cccc2ccccc12)c1ccccc1
|
0.853 | 0.843 | 2 | 0.83 | 0.85 | ||||
|
OHD_TB2020_2
[H]n1c(-c2cc3ccccc3nc2OC)cnc1[C@@H]1C[C@@H]([N+]([H])([H])[C@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
|
0.835 | 0.835 | 1 | 0.83 | |||||
|
OHD_TB2020_22
[H][N+]1([H])CCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN(Cc2ccccc2)C(=O)CCCCC[N+]([H])([H])Cc2ccc(cc2)-c2ccc(cc2)C1
|
0.815 | 0.815 | 1 | 0.82 | |||||
|
OHD_TB2020_2
[H]n1c(-c2cc3ccccc3nc2OC)c[n+]([H])c1[C@@H]1C[C@@H]([N+]([H])([H])[C@@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21
|
0.801 | 0.801 | 1 | 0.80 |
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_28 [H]N(C(=S)N([H])[C@@H](Cc1ccccc1)C(=O)N([H])[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCN([H])S(=O)(=O)c1cccc2ccccc12)c1ccc(C(F)(F)F)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -18.1354 | -0.439367 | 19 | 5 | Pose |
| OHD_TB2020_25 [H][N+]([H])([H])CCCCCC[N@@+]1([H])CC[C@H]2COc3ccccc3[C@H]21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -26.807 | -1.55004 | 15 | 3 | Pose |
| OHD_TB2020_29 [H]N(C(=O)N([H])[C@@H](Cc1ccccc1)C(=O)N([H])[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCN([H])S(=O)(=O)c1cccc2ccccc12)c1ccccc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -14.454 | -0.392869 | 18 | 7 | Pose |
| OHD_TB2020_2 [H]n1c(-c2cc3ccccc3nc2OC)cnc1[C@@H]1C[C@@H]([N+]([H])([H])[C@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -21.9993 | -0.387736 | 14 | 4 | Pose |
| OHD_TB2020_29 [H]N(C(=O)N([H])[C@@H](Cc1ccccc1)C(=O)N([H])[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCN([H])S(=O)(=O)c1cccc2ccccc12)c1ccccc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -28.6284 | -0.586056 | 20 | 3 | Pose |
| OHD_TB2020_22 [H][N+]1([H])CCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN(Cc2ccccc2)C(=O)CCCCC[N+]([H])([H])Cc2ccc(cc2)-c2ccc(cc2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -22.3017 | -0.411226 | 16 | 0 | Pose |
| OHD_TB2020_2 [H]n1c(-c2cc3ccccc3nc2OC)c[n+]([H])c1[C@@H]1C[C@@H]([N+]([H])([H])[C@@H]2CCOC2)CCN1C(=O)Cn1c(C(F)(F)F)nc2ccc(OC)cc21 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.1028 | -0.44477 | 12 | 2 | Pose |