2 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 | T02 | T18 |
|---|---|---|---|---|---|
|
KB_chagas_183
[H]n1c([C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc2c1ccc[n+]2[H]
|
0.816 | 0.816 | 1 | 0.82 | |
|
KB_chagas_183
[H]n1c([C@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc2c1ccc[n+]2[H]
|
0.797 | 0.797 | 1 | 0.80 |
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_chagas_183 [H]n1c([C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc2c1ccc[n+]2[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -27.2563 | -0.94264 | 17 | 2 | Pose |
| KB_chagas_183 [H]n1c([C@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc2c1ccc[n+]2[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.6536 | -0.811068 | 13 | 4 | Pose |