1 compounds in matrix
3 best compound-target hits listed
3 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 | T11 | T19 | T20 |
|---|---|---|---|---|---|---|
|
KB_Leish_101
[H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1
|
0.969 | 0.856 | 3 | 0.89 | 0.71 | 0.97 |
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_Leish_101 [H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1 |
T20 native IFP available |
T20 selection_import_t20 |
0.969 | 1.000 | 0.912 | native_similarity | final_rank_score | -22.6019 | -0.843529 | 7 | 5 | Pose |
| KB_Leish_101 [H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1 |
T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.676 | native_similarity | final_rank_score | -27.4014 | -1.05673 | 13 | 8 | Pose |
| KB_Leish_101 [H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1 |
T19 native IFP available |
T19 selection_import_t19 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -35.9825 | -1.37463 | 16 | 4 | Pose |