1 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 | T01 | T02 | T03 | T05 | T08 | T09 | T13 | T15 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_481
[H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1
|
0.953 | 0.845 | 13 | 0.83 | 0.85 | 0.79 | 0.86 | 0.84 | 0.79 | 0.88 | 0.82 | 0.89 | 0.78 | 0.95 | 0.86 | 0.83 |
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_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -24.0235 | -0.708066 | 12 | 9 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -22.2153 | -0.838847 | 18 | 6 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T13 native IFP available |
T13 selection_import_t13 |
0.885 | 1.000 | 0.670 | native_similarity | final_rank_score | -19.7644 | -1.00267 | 23 | 8 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.857 | 1.000 | 0.592 | native_similarity | final_rank_score | -15.2577 | -0.781504 | 17 | 9 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T05 native IFP available |
T05 selection_import_t05 |
0.856 | 1.000 | 0.590 | native_similarity | final_rank_score | -26.4163 | -1.04112 | 17 | 8 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -24.6948 | -0.8404 | 19 | 5 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.556 | native_similarity | final_rank_score | -25.2363 | -1.05679 | 17 | 11 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -24.4886 | -0.816536 | 19 | 6 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T22 native IFP available |
T22 selection_import_t22 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -27.8948 | -0.951446 | 20 | 5 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -22.2054 | -0.858902 | 17 | 6 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -26.2704 | -0.854228 | 15 | 5 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.7699 | -0.8945 | 15 | 4 | Pose |
| OHD_Leishmania_481 [H]Oc1cccc(/C=C/C(=N\N([H])C(=S)N([H])[H])c2cccc(N([H])C(=O)N([H])c3ccc(Cl)cc3)c2)c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -23.0094 | -0.787662 | 11 | 6 | Pose |