2 compounds in matrix
10 best compound-target hits listed
10 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 | T03 | T08 | T09 | T11 | T12 | T13 | T14 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_172
[H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1
|
0.904 | 0.818 | 5 | 0.90 | 0.84 | 0.81 | 0.76 | 0.78 | |||||
|
KB_HAT_172
[H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1
|
0.864 | 0.812 | 5 | 0.80 | 0.86 | 0.84 | 0.79 | 0.76 |
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_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -21.6745 | -0.717074 | 19 | 2 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.864 | 1.000 | 0.613 | native_similarity | final_rank_score | -12.7624 | -0.568801 | 18 | 4 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.842 | 1.000 | 0.550 | native_similarity | final_rank_score | -17.7677 | -0.537158 | 17 | 3 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -30.6016 | -0.911223 | 16 | 3 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -21.7454 | -0.722711 | 19 | 2 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -16.8719 | -0.638356 | 19 | 0 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.4523 | -0.703616 | 14 | 5 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -17.3009 | -0.571614 | 15 | 2 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -16.9306 | -0.533284 | 13 | 2 | Pose |
| KB_HAT_172 [H]N(C(=O)C1CC1)[C@H]1CC[N@@+]([H])([C@@H]2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.757 | 1.000 | 0.306 | native_similarity | final_rank_score | -16.7595 | -0.603964 | 18 | 2 | Pose |