4 compounds in matrix
9 best compound-target hits listed
9 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 | T06 | T07 | T08 | T09 | T14 | T16 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_175
[H]N([H])c1nc(C[N+]([H])([H])[C@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
|
0.894 | 0.894 | 1 | 0.89 | ||||||||
|
KB_Leish_175
[H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
|
0.886 | 0.836 | 4 | 0.89 | 0.84 | 0.80 | 0.82 | |||||
|
KB_Leish_175
[H]N([H])c1nc(CN([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
|
0.866 | 0.829 | 3 | 0.87 | 0.81 | 0.81 | ||||||
|
KB_Leish_175
[H]N([H])c1nc(CN([H])[C@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1
|
0.738 | 0.738 | 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_Leish_175 [H]N([H])c1nc(C[N+]([H])([H])[C@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -29.0726 | -1.15574 | 19 | 6 | Pose |
| KB_Leish_175 [H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -19.9839 | -0.844218 | 19 | 2 | Pose |
| KB_Leish_175 [H]N([H])c1nc(CN([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -21.1088 | -0.957929 | 18 | 3 | Pose |
| KB_Leish_175 [H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -17.9194 | -0.785771 | 19 | 6 | Pose |
| KB_Leish_175 [H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -25.5014 | -0.791061 | 15 | 6 | Pose |
| KB_Leish_175 [H]N([H])c1nc(CN([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -19.5177 | -0.638684 | 8 | 10 | Pose |
| KB_Leish_175 [H]N([H])c1nc(CN([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -16.2267 | -0.59075 | 13 | 4 | Pose |
| KB_Leish_175 [H]N([H])c1nc(C[N+]([H])([H])[C@@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.1874 | -0.749907 | 17 | 2 | Pose |
| KB_Leish_175 [H]N([H])c1nc(CN([H])[C@H](c2nc3ccccc3n2[H])C(C)C)nc(N([H])c2ccc(C)cc2)n1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.738 | 1.000 | 0.253 | native_similarity | final_rank_score | -32.0555 | -1.0219 | 23 | 4 | Pose |