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 | T01 | T02 | T13 | T18 |
|---|---|---|---|---|---|---|---|
|
KB_Leish_178
[H]N(C(=O)CN1CCN(c2ccccn2)CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
|
0.841 | 0.840 | 2 | 0.84 | 0.84 | ||
|
KB_Leish_178
[H]N(C(=O)CN1CCN(c2cccc[n+]2[H])CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
|
0.812 | 0.796 | 2 | 0.81 | 0.78 |
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_178 [H]N(C(=O)CN1CCN(c2ccccn2)CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl |
T13 native IFP available |
T13 selection_import_t13 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -27.3923 | -0.830273 | 20 | 6 | Pose |
| KB_Leish_178 [H]N(C(=O)CN1CCN(c2ccccn2)CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl |
T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -24.8827 | -0.866167 | 19 | 1 | Pose |
| KB_Leish_178 [H]N(C(=O)CN1CCN(c2cccc[n+]2[H])CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl |
T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -22.5926 | -0.789328 | 18 | 3 | Pose |
| KB_Leish_178 [H]N(C(=O)CN1CCN(c2cccc[n+]2[H])CC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl |
T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -22.7227 | -0.694866 | 12 | 2 | Pose |