1 compounds in matrix
18 best compound-target hits listed
18 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 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_380
[H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1
|
0.917 | 0.846 | 18 | 0.89 | 0.88 | 0.92 | 0.86 | 0.82 | 0.81 | 0.83 | 0.85 | 0.85 | 0.88 | 0.85 | 0.85 | 0.78 | 0.83 | 0.80 | 0.75 | 0.89 | 0.90 |
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_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -29.5742 | -0.794213 | 21 | 8 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -29.8084 | -0.771959 | 17 | 10 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -21.4762 | -0.575435 | 13 | 7 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -32.0325 | -0.797581 | 21 | 7 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -25.1786 | -0.79296 | 20 | 11 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.650 | native_similarity | final_rank_score | -30.0821 | -0.818637 | 18 | 11 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T05 native IFP available |
T05 selection_import_t05 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -24.3367 | -0.720039 | 16 | 8 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -21.2208 | -0.602508 | 13 | 5 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -25.5651 | -0.664103 | 12 | 8 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -25.2048 | -0.718582 | 15 | 10 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -26.167 | -0.702973 | 19 | 8 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -21.8688 | -0.661154 | 14 | 6 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -26.4698 | -0.744562 | 17 | 11 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.817 | 1.000 | 0.477 | native_similarity | final_rank_score | -31.8466 | -0.816862 | 16 | 6 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.810 | 1.000 | 0.456 | native_similarity | final_rank_score | -31.0091 | -0.864399 | 17 | 12 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -25.9631 | -0.687709 | 13 | 8 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -30.5918 | -0.803018 | 16 | 10 | Pose |
| OHD_Leishmania_380 [H]Oc1ccc(-c2cc(=O)c3c(O[H])cc(O[H])c(-c4cc(-c5cc(=O)c6c(O[H])cc(O[H])cc6o5)ccc4O)c3o2)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.755 | 1.000 | 0.299 | native_similarity | final_rank_score | -34.1568 | -0.927293 | 15 | 6 | Pose |