3 compounds in matrix
9 best compound-target hits listed
9 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 | T07 | T08 | T11 | T12 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_38
[H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@@H]3CCCc4cccnc43)n([H])c2c1
|
0.941 | 0.895 | 2 | 0.85 | 0.94 | |||||||
|
KB_Leish_38
[H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@H]3CCCc4cccnc43)n([H])c2c1
|
0.891 | 0.826 | 6 | 0.80 | 0.86 | 0.89 | 0.89 | 0.73 | 0.78 | |||
|
KB_Leish_38
[H]N(CC1CCCCC1)C(=O)c1ccc2c(c1)nc(CN(C)[C@H]1CCCc3cccnc31)n2[H]
|
0.803 | 0.803 | 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_Leish_38 [H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@@H]3CCCc4cccnc43)n([H])c2c1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.941 | 0.968 | 0.891 | native_similarity | final_rank_score | -10.3597 | -0.535412 | 11 | 4 | Pose |
| KB_Leish_38 [H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@H]3CCCc4cccnc43)n([H])c2c1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -12.0747 | -0.775754 | 20 | 4 | Pose |
| KB_Leish_38 [H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@H]3CCCc4cccnc43)n([H])c2c1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -16.0281 | -0.64667 | 17 | 2 | Pose |
| KB_Leish_38 [H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@H]3CCCc4cccnc43)n([H])c2c1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -35.9646 | -1.0814 | 17 | 4 | Pose |
| KB_Leish_38 [H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@@H]3CCCc4cccnc43)n([H])c2c1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -21.8772 | -0.828243 | 16 | 3 | Pose |
| KB_Leish_38 [H]N(CC1CCCCC1)C(=O)c1ccc2c(c1)nc(CN(C)[C@H]1CCCc3cccnc31)n2[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -24.7935 | -0.84738 | 14 | 1 | Pose |
| KB_Leish_38 [H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@H]3CCCc4cccnc43)n([H])c2c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -23.4787 | -0.740854 | 17 | 0 | Pose |
| KB_Leish_38 [H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@H]3CCCc4cccnc43)n([H])c2c1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -17.668 | -0.542849 | 11 | 2 | Pose |
| KB_Leish_38 [H]N(CC1CCCCC1)C(=O)c1ccc2nc(C[N@+]([H])(C)[C@H]3CCCc4cccnc43)n([H])c2c1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -12.6724 | -0.604346 | 14 | 3 | Pose |