3 compounds in matrix
4 best compound-target hits listed
4 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 | T08 | T16 | T19 | T20 |
|---|---|---|---|---|---|---|---|
|
KB_HAT_101
[H]N([H])C(=O)[C@@H]1CCN1c1nc(CCCC)cc(N([H])c2cc(C3CCC3)n([H])n2)n1
|
0.945 | 0.945 | 1 | 0.94 | |||
|
KB_HAT_101
[H]N([H])C(=O)[C@H]1CCN1c1nc(CCCC)cc(N([H])c2cc(C3CCC3)n([H])n2)[n+]1[H]
|
0.858 | 0.819 | 2 | 0.86 | 0.78 | ||
|
KB_HAT_101
[H]N([H])C(=O)[C@@H]1CCN1c1nc(CCCC)cc(N([H])c2cc(C3CCC3)n([H])n2)[n+]1[H]
|
0.739 | 0.739 | 1 | 0.74 |
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_101 [H]N([H])C(=O)[C@@H]1CCN1c1nc(CCCC)cc(N([H])c2cc(C3CCC3)n([H])n2)n1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -13.198 | -0.59348 | 9 | 4 | Pose |
| KB_HAT_101 [H]N([H])C(=O)[C@H]1CCN1c1nc(CCCC)cc(N([H])c2cc(C3CCC3)n([H])n2)[n+]1[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -24.6899 | -1.1599 | 17 | 6 | Pose |
| KB_HAT_101 [H]N([H])C(=O)[C@H]1CCN1c1nc(CCCC)cc(N([H])c2cc(C3CCC3)n([H])n2)[n+]1[H] |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -14.8629 | -0.833103 | 15 | 6 | Pose |
| KB_HAT_101 [H]N([H])C(=O)[C@@H]1CCN1c1nc(CCCC)cc(N([H])c2cc(C3CCC3)n([H])n2)[n+]1[H] |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.739 | 1.000 | 0.255 | native_similarity | final_rank_score | -29.8721 | -1.16167 | 19 | 9 | Pose |