1 compounds in matrix
2 best compound-target hits listed
2 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 | T16 | T20 |
|---|---|---|---|---|---|
|
KB_Leish_44
[H]Oc1c(OC)cc([C@@H]2SCC(=O)N([H])c3c2c(C)nn3-c2nc3ccccc3s2)cc1OC
|
0.793 | 0.771 | 2 | 0.75 | 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_44 [H]Oc1c(OC)cc([C@@H]2SCC(=O)N([H])c3c2c(C)nn3-c2nc3ccccc3s2)cc1OC |
T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -35.8798 | -0.62267 | 11 | 7 | Pose |
| KB_Leish_44 [H]Oc1c(OC)cc([C@@H]2SCC(=O)N([H])c3c2c(C)nn3-c2nc3ccccc3s2)cc1OC |
T16 native IFP available |
T16 selection_import_t16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -39.5259 | -0.709483 | 12 | 4 | Pose |