1 compounds in matrix
14 best compound-target hits listed
14 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 | T05 | T06 | T08 | T09 | T10 | T12 | T14 | T16 | T17 | T18 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Schistosoma_119
[H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H]
|
0.915 | 0.834 | 14 | 0.81 | 0.81 | 0.85 | 0.91 | 0.85 | 0.81 | 0.89 | 0.88 | 0.85 | 0.77 | 0.81 | 0.79 | 0.75 | 0.92 |
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_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -29.9241 | -1.08027 | 16 | 11 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.913 | 1.000 | 0.751 | native_similarity | final_rank_score | -25.8329 | -0.94766 | 20 | 7 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -28.4656 | -0.958338 | 18 | 9 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -27.9224 | -1.13445 | 16 | 13 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -31.1202 | -1.15406 | 15 | 9 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -32.9082 | -1.06988 | 15 | 7 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -23.1448 | -0.880375 | 16 | 9 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -33.9816 | -1.14501 | 17 | 4 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -24.0652 | -0.956091 | 15 | 3 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -26.0298 | -1.03576 | 16 | 5 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -25.4605 | -0.886989 | 18 | 8 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -22.1294 | -0.805172 | 15 | 8 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -22.4978 | -0.820834 | 13 | 7 | Pose |
| OHD_Schistosoma_119 [H]ON([H])C(=O)/C=C/c1ccccc1CSc1nc(Cc2ccccc2)cc(=O)n1[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -29.6204 | -1.19861 | 19 | 13 | Pose |