2 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 | T07 | T09 | T11 | T16 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_128
[H]N([H])Cc1csc(N([H])c2cc(Oc3ccccc3)ncn2)n1
|
0.843 | 0.796 | 2 | 0.84 | 0.75 | ||||
|
KB_HAT_128
[H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1
|
0.842 | 0.782 | 4 | 0.84 | 0.82 | 0.77 | 0.69 |
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_128 [H]N([H])Cc1csc(N([H])c2cc(Oc3ccccc3)ncn2)n1 |
T11 native IFP available |
T11 selection_import_t11 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -24.4842 | -1.26732 | 13 | 8 | Pose |
| KB_HAT_128 [H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1 |
T07 native IFP available |
T07 selection_import_t07 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -29.6335 | -1.48174 | 13 | 5 | Pose |
| KB_HAT_128 [H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1 |
T09 native IFP available |
T09 selection_import_t09 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -23.9273 | -1.32703 | 15 | 5 | Pose |
| KB_HAT_128 [H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1 |
T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -21.0006 | -1.06315 | 17 | 5 | Pose |
| KB_HAT_128 [H]N([H])Cc1csc(N([H])c2cc(Oc3ccccc3)ncn2)n1 |
T16 native IFP available |
T16 selection_import_t16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -20.2453 | -1.15564 | 12 | 7 | Pose |
| KB_HAT_128 [H]N(c1cc(Oc2ccccc2)ncn1)c1nc(C[N+]([H])([H])[H])cs1 |
T19 native IFP available |
T19 selection_import_t19 |
0.695 | 1.000 | 0.128 | native_similarity | final_rank_score | -32.1529 | -1.62284 | 18 | 8 | Pose |