2 compounds in matrix
6 best compound-target hits listed
6 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 | T08 | T12 | T14 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_74
[H]O[C@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2
|
0.891 | 0.875 | 2 | 0.89 | 0.86 | ||||
|
KB_Leish_74
[H]O[C@H]1C[N@+]([H])(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2
|
0.877 | 0.815 | 4 | 0.88 | 0.80 | 0.82 | 0.76 |
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_74 [H]O[C@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -29.3973 | -1.04599 | 18 | 6 | Pose |
| KB_Leish_74 [H]O[C@H]1C[N@+]([H])(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.877 | 1.000 | 0.647 | native_similarity | final_rank_score | -20.8378 | -0.74759 | 16 | 8 | Pose |
| KB_Leish_74 [H]O[C@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -21.9316 | -0.77501 | 14 | 5 | Pose |
| KB_Leish_74 [H]O[C@H]1C[N@+]([H])(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.4915 | -0.544373 | 9 | 3 | Pose |
| KB_Leish_74 [H]O[C@H]1C[N@+]([H])(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -14.6839 | -0.656243 | 18 | 5 | Pose |
| KB_Leish_74 [H]O[C@H]1C[N@+]([H])(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.762 | 1.000 | 0.321 | native_similarity | final_rank_score | -15.9399 | -0.53287 | 12 | 5 | Pose |