2 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 | T03 | T09 | T18 | T20 |
|---|---|---|---|---|---|---|---|
|
KB_Leish_32
[H]N(c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(C)cc(N2CCc3ccccc3C2)n1
|
0.845 | 0.836 | 3 | 0.84 | 0.84 | 0.82 | |
|
KB_Leish_32
[H]N(c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(N2CCc3ccccc3C2)cc(C)[n+]1[H]
|
0.793 | 0.793 | 1 | 0.79 |
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_32 [H]N(c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(C)cc(N2CCc3ccccc3C2)n1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -23.1389 | -0.795384 | 18 | 2 | Pose |
| KB_Leish_32 [H]N(c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(C)cc(N2CCc3ccccc3C2)n1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -27.6211 | -0.913669 | 18 | 2 | Pose |
| KB_Leish_32 [H]N(c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(C)cc(N2CCc3ccccc3C2)n1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -12.5949 | -0.563017 | 11 | 4 | Pose |
| KB_Leish_32 [H]N(c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(N2CCc3ccccc3C2)cc(C)[n+]1[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -19.4412 | -0.580582 | 14 | 4 | Pose |