4 compounds in matrix
6 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 | T04 | T08 | T13 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_192
[H]N(CCCN(Cc1ccc(F)cc1)c1cccc[n+]1[H])C1=N[S@](=O)N([H])/C1=N\Cc1ccncc1
|
0.875 | 0.836 | 2 | 0.88 | 0.80 | ||||
|
KB_HAT_192
[H]N(CCCN(Cc1ccc(F)cc1)c1ccccn1)C1=N[S@@](=O)N([H])/C1=N\Cc1ccncc1
|
0.841 | 0.841 | 1 | 0.84 | |||||
|
KB_HAT_192
[H]N(CCCN(Cc1ccc(F)cc1)c1ccccn1)C1=N[S@](=O)N([H])/C1=N\Cc1ccncc1
|
0.839 | 0.831 | 2 | 0.84 | 0.82 | ||||
|
KB_HAT_192
[H]N(CCCN(Cc1ccc(F)cc1)c1cccc[n+]1[H])C1=N[S@](=O)N=C1N([H])Cc1cc[n+]([H])cc1
|
0.830 | 0.830 | 1 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_192 [H]N(CCCN(Cc1ccc(F)cc1)c1cccc[n+]1[H])C1=N[S@](=O)N([H])/C1=N\Cc1ccncc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -25.1852 | -0.811154 | 21 | 1 | Pose |
| KB_HAT_192 [H]N(CCCN(Cc1ccc(F)cc1)c1ccccn1)C1=N[S@@](=O)N([H])/C1=N\Cc1ccncc1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -23.2693 | -0.805578 | 20 | 9 | Pose |
| KB_HAT_192 [H]N(CCCN(Cc1ccc(F)cc1)c1ccccn1)C1=N[S@](=O)N([H])/C1=N\Cc1ccncc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -22.1596 | -0.61012 | 13 | 3 | Pose |
| KB_HAT_192 [H]N(CCCN(Cc1ccc(F)cc1)c1cccc[n+]1[H])C1=N[S@](=O)N=C1N([H])Cc1cc[n+]([H])cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -26.2771 | -0.779463 | 17 | 4 | Pose |
| KB_HAT_192 [H]N(CCCN(Cc1ccc(F)cc1)c1ccccn1)C1=N[S@](=O)N([H])/C1=N\Cc1ccncc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -18.7995 | -0.575627 | 11 | 4 | Pose |
| KB_HAT_192 [H]N(CCCN(Cc1ccc(F)cc1)c1cccc[n+]1[H])C1=N[S@](=O)N([H])/C1=N\Cc1ccncc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -25.3855 | -0.869908 | 13 | 6 | Pose |