6 compounds in matrix
13 best compound-target hits listed
13 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 | T09 | T10 | T11 | T13 | T14 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_Leish_188
[H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21
|
0.984 | 0.869 | 4 | 0.87 | 0.84 | 0.78 | 0.98 | |||||||||
|
KB_Leish_188
[H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21
|
0.834 | 0.821 | 3 | 0.83 | 0.80 | 0.82 | ||||||||||
|
KB_Leish_188
[H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21
|
0.812 | 0.812 | 1 | 0.81 | ||||||||||||
|
KB_Leish_188
[H]n1c(C[N@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21
|
0.800 | 0.771 | 2 | 0.74 | 0.80 | |||||||||||
|
KB_Leish_188
[H]n1c(CN(C)[C@@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c21
|
0.797 | 0.797 | 1 | 0.80 | ||||||||||||
|
KB_Leish_188
[H]n1c(C[N@@+]([H])(C)[C@H]2CCCc3cccnc32)nc2c(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)cccc21
|
0.789 | 0.769 | 2 | 0.79 | 0.75 |
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_188 [H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.984 | 1.000 | 0.956 | native_similarity | final_rank_score | -12.9882 | -0.366984 | 9 | 3 | Pose |
| KB_Leish_188 [H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -21.2297 | -0.642205 | 18 | 1 | Pose |
| KB_Leish_188 [H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -17.9593 | -0.559793 | 16 | 0 | Pose |
| KB_Leish_188 [H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -26.5211 | -0.739118 | 18 | 1 | Pose |
| KB_Leish_188 [H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -19.598 | -0.662156 | 19 | 1 | Pose |
| KB_Leish_188 [H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -25.4199 | -0.746918 | 18 | 2 | Pose |
| KB_Leish_188 [H]n1c(CN(C)[C@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -11.6152 | -0.412866 | 14 | 2 | Pose |
| KB_Leish_188 [H]n1c(C[N@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -25.9193 | -0.604065 | 18 | 4 | Pose |
| KB_Leish_188 [H]n1c(CN(C)[C@@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c21 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -17.4059 | -0.473411 | 14 | 2 | Pose |
| KB_Leish_188 [H]n1c(C[N@@+]([H])(C)[C@H]2CCCc3cccnc32)nc2c(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)cccc21 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -16.3032 | -0.630705 | 15 | 2 | Pose |
| KB_Leish_188 [H]n1c(C[N@@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -22.122 | -0.531814 | 12 | 2 | Pose |
| KB_Leish_188 [H]n1c(C[N@@+]([H])(C)[C@H]2CCCc3cccnc32)nc2c(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)cccc21 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -15.8791 | -0.496563 | 12 | 2 | Pose |
| KB_Leish_188 [H]n1c(C[N@+]([H])(C)[C@@H]2CCCc3cccnc32)nc2cccc(C(=O)N3CC[N+]([H])(Cc4ccccc4)CC3)c21 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.743 | 1.000 | 0.265 | native_similarity | final_rank_score | -23.9027 | -0.635297 | 12 | 0 | Pose |