4 compounds in matrix
15 best compound-target hits listed
15 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 | T01 | T02 | T03 | T04 | T05 | T07 | T08 | T09 | T11 | T12 | T14 | T16 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_134
[H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1
|
0.960 | 0.875 | 6 | 0.92 | 0.87 | 0.96 | 0.90 | 0.80 | 0.80 | |||||||||
|
OHD_Leishmania_134
[H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@H]2C(=O)N([H])[H])cc1
|
0.920 | 0.886 | 5 | 0.92 | 0.92 | 0.92 | 0.89 | 0.78 | ||||||||||
|
OHD_Leishmania_134
[H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1
|
0.890 | 0.853 | 3 | 0.89 | 0.87 | 0.80 | ||||||||||||
|
OHD_Leishmania_134
[H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@H]2C(=O)N([H])[H])cc1
|
0.743 | 0.743 | 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_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.960 | 1.000 | 0.886 | native_similarity | final_rank_score | -30.3693 | -0.997797 | 18 | 11 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@H]2C(=O)N([H])[H])cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -46.9874 | -1.26741 | 20 | 12 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -33.6719 | -1.05297 | 22 | 13 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@H]2C(=O)N([H])[H])cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.918 | 1.000 | 0.766 | native_similarity | final_rank_score | -30.2159 | -0.840735 | 20 | 10 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@H]2C(=O)N([H])[H])cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -26.192 | -0.768227 | 21 | 9 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -37.5358 | -1.30717 | 20 | 9 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@H]2C(=O)N([H])[H])cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -24.9285 | -0.789949 | 20 | 10 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.890 | 1.000 | 0.684 | native_similarity | final_rank_score | -31.9556 | -0.812027 | 22 | 8 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -32.4774 | -1.00556 | 16 | 9 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -20.4301 | -0.709407 | 15 | 6 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.785 | -0.614311 | 12 | 9 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.5313 | -0.649489 | 16 | 9 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)N([H])[H])cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -29.2444 | -0.914871 | 13 | 13 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2[n+]1[H])c1ccc(CC(=O)N2CCC[C@H]2C(=O)N([H])[H])cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -19.9968 | -0.566535 | 13 | 7 | Pose |
| OHD_Leishmania_134 [H]OCCCN(Cc1cnc2nc(N([H])[H])nc(N([H])[H])c2n1)c1ccc(CC(=O)N2CCC[C@H]2C(=O)N([H])[H])cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -24.5249 | -0.731455 | 15 | 7 | Pose |