8 compounds in matrix
12 best compound-target hits listed
12 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 | T03 | T09 | T11 | T12 | T13 | T14 | T15 | T16 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_46
[H]O[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
|
0.895 | 0.813 | 3 | 0.90 | 0.80 | 0.75 | |||||||||
|
KB_Leish_46
[H]O[C@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
|
0.893 | 0.893 | 1 | 0.89 | |||||||||||
|
KB_Leish_46
[H]O[C@]12CCCC[C@H]1[C@H](c1ccc3c(c1)OCO3)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
|
0.890 | 0.883 | 2 | 0.88 | 0.89 | ||||||||||
|
KB_Leish_46
[H]O[C@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
|
0.885 | 0.885 | 1 | 0.88 | |||||||||||
|
KB_Leish_46
[H]O[C@@]12CCCC[C@H]1[C@H](c1ccc3c(c1)OCO3)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
|
0.875 | 0.830 | 2 | 0.88 | 0.79 | ||||||||||
|
KB_Leish_46
[H]O[C@@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
|
0.830 | 0.830 | 1 | 0.83 | |||||||||||
|
KB_Leish_46
[H]O[C@@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
|
0.795 | 0.795 | 1 | 0.79 | |||||||||||
|
KB_Leish_46
[H]O[C@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2
|
0.777 | 0.777 | 1 | 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_46 [H]O[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -19.4994 | -0.634565 | 19 | 6 | Pose |
| KB_Leish_46 [H]O[C@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -18.7415 | -0.734767 | 14 | 4 | Pose |
| KB_Leish_46 [H]O[C@]12CCCC[C@H]1[C@H](c1ccc3c(c1)OCO3)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.890 | 0.979 | 0.725 | native_similarity | final_rank_score | -14.2283 | -0.500163 | 10 | 4 | Pose |
| KB_Leish_46 [H]O[C@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.885 | 0.997 | 0.677 | native_similarity | final_rank_score | -28.5179 | -0.832652 | 20 | 2 | Pose |
| KB_Leish_46 [H]O[C@]12CCCC[C@H]1[C@H](c1ccc3c(c1)OCO3)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -19.1924 | -0.644568 | 13 | 6 | Pose |
| KB_Leish_46 [H]O[C@@]12CCCC[C@H]1[C@H](c1ccc3c(c1)OCO3)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -23.7077 | -0.836441 | 21 | 1 | Pose |
| KB_Leish_46 [H]O[C@@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -20.6051 | -0.654711 | 13 | 3 | Pose |
| KB_Leish_46 [H]O[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -22.13 | -0.724275 | 15 | 5 | Pose |
| KB_Leish_46 [H]O[C@@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.795 | 0.996 | 0.422 | native_similarity | final_rank_score | -22.0822 | -0.649579 | 14 | 0 | Pose |
| KB_Leish_46 [H]O[C@@]12CCCC[C@H]1[C@H](c1ccc3c(c1)OCO3)[N@@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -14.4757 | -0.607541 | 13 | 3 | Pose |
| KB_Leish_46 [H]O[C@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -25.3052 | -0.708808 | 13 | 3 | Pose |
| KB_Leish_46 [H]O[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)[N@+]([H])(CC(=O)N([H])c1ccc(Cl)cc1Cl)CC2 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.746 | 1.000 | 0.274 | native_similarity | final_rank_score | -23.4622 | -0.866794 | 15 | 4 | Pose |