6 compounds in matrix
8 best compound-target hits listed
8 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 | T06 | T07 | T08 | T09 | T12 | T13 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_93
[H]O[C@H]1[C@H]2c3cc4c(cc3C[N@@+]3([H])CCC(=C[C@H]1O[H])[C@@H]23)OCO4
|
0.894 | 0.830 | 3 | 0.82 | 0.78 | 0.89 | |||||
|
OHD_Leishmania_93
[H]O[C@@H]1[C@@H]2c3cc4c(cc3C[N@+]3([H])CCC(=C[C@@H]1O[H])[C@@H]23)OCO4
|
0.876 | 0.876 | 1 | 0.88 | |||||||
|
OHD_Leishmania_93
[H]O[C@@H]1[C@H]2c3cc4c(cc3C[N@+]3([H])CCC(=C[C@H]1O[H])[C@@H]23)OCO4
|
0.838 | 0.838 | 1 | 0.84 | |||||||
|
OHD_Leishmania_93
[H]O[C@H]1[C@@H]2c3cc4c(cc3C[N@@+]3([H])CCC(=C[C@H]1O[H])[C@H]23)OCO4
|
0.826 | 0.826 | 1 | 0.83 | |||||||
|
OHD_Leishmania_93
[H]O[C@@H]1[C@@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O[H])[C@H]23)OCO4
|
0.800 | 0.800 | 1 | 0.80 | |||||||
|
OHD_Leishmania_93
[H]O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O[H])[C@H]23)OCO4
|
0.737 | 0.737 | 1 | 0.74 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_93 [H]O[C@H]1[C@H]2c3cc4c(cc3C[N@@+]3([H])CCC(=C[C@H]1O[H])[C@@H]23)OCO4 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -18.4534 | -0.885439 | 14 | 7 | Pose |
| OHD_Leishmania_93 [H]O[C@@H]1[C@@H]2c3cc4c(cc3C[N@+]3([H])CCC(=C[C@@H]1O[H])[C@@H]23)OCO4 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.876 | 0.997 | 0.652 | native_similarity | final_rank_score | -21.0114 | -1.07315 | 18 | 4 | Pose |
| OHD_Leishmania_93 [H]O[C@@H]1[C@H]2c3cc4c(cc3C[N@+]3([H])CCC(=C[C@H]1O[H])[C@@H]23)OCO4 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -19.4042 | -0.900635 | 16 | 1 | Pose |
| OHD_Leishmania_93 [H]O[C@H]1[C@@H]2c3cc4c(cc3C[N@@+]3([H])CCC(=C[C@H]1O[H])[C@H]23)OCO4 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -23.9637 | -1.11875 | 12 | 2 | Pose |
| OHD_Leishmania_93 [H]O[C@H]1[C@H]2c3cc4c(cc3C[N@@+]3([H])CCC(=C[C@H]1O[H])[C@@H]23)OCO4 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.818 | 1.000 | 0.479 | native_similarity | final_rank_score | -25.5475 | -1.20663 | 13 | 1 | Pose |
| OHD_Leishmania_93 [H]O[C@@H]1[C@@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O[H])[C@H]23)OCO4 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -22.8627 | -1.08779 | 13 | 4 | Pose |
| OHD_Leishmania_93 [H]O[C@H]1[C@H]2c3cc4c(cc3C[N@@+]3([H])CCC(=C[C@H]1O[H])[C@@H]23)OCO4 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.778 | 1.000 | 0.364 | native_similarity | final_rank_score | -17.0018 | -0.793874 | 10 | 4 | Pose |
| OHD_Leishmania_93 [H]O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O[H])[C@H]23)OCO4 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.737 | 0.979 | 0.288 | native_similarity | final_rank_score | -26.9835 | -1.26641 | 15 | 5 | Pose |