3 compounds in matrix
5 best compound-target hits listed
5 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 | T07 | T09 | T11 | T12 |
|---|---|---|---|---|---|---|---|---|
|
KB_chagas_219
[H]n1cc(C[N@@+]2([H])CCC[C@@H](c3cc(C(F)(F)F)n4ncnc4n3)C2)c2ccccc21
|
0.922 | 0.882 | 3 | 0.89 | 0.83 | 0.92 | ||
|
KB_chagas_219
[H]n1cc(CN2CCC[C@H](c3cc(C(F)(F)F)n4ncnc4n3)C2)c2ccccc21
|
0.875 | 0.875 | 1 | 0.87 | ||||
|
KB_chagas_219
[H]n1cc(C[N@@+]2([H])CCC[C@H](c3cc(C(F)(F)F)n4ncnc4n3)C2)c2ccccc21
|
0.845 | 0.845 | 1 | 0.85 |
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_219 [H]n1cc(C[N@@+]2([H])CCC[C@@H](c3cc(C(F)(F)F)n4ncnc4n3)C2)c2ccccc21 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -27.5158 | -0.968212 | 18 | 8 | Pose |
| KB_chagas_219 [H]n1cc(C[N@@+]2([H])CCC[C@@H](c3cc(C(F)(F)F)n4ncnc4n3)C2)c2ccccc21 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -23.4413 | -0.895794 | 18 | 3 | Pose |
| KB_chagas_219 [H]n1cc(CN2CCC[C@H](c3cc(C(F)(F)F)n4ncnc4n3)C2)c2ccccc21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -27.683 | -0.971706 | 17 | 4 | Pose |
| KB_chagas_219 [H]n1cc(C[N@@+]2([H])CCC[C@H](c3cc(C(F)(F)F)n4ncnc4n3)C2)c2ccccc21 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -15.4041 | -0.695357 | 11 | 4 | Pose |
| KB_chagas_219 [H]n1cc(C[N@@+]2([H])CCC[C@@H](c3cc(C(F)(F)F)n4ncnc4n3)C2)c2ccccc21 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -21.3478 | -0.78349 | 14 | 1 | Pose |