10 compounds in matrix
47 best compound-target hits listed
20 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 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_32 | 0.947 | 0.874 | 14 | 0.88 | 0.91 | 0.93 | 0.87 | 0.89 | 0.82 | 0.88 | 0.88 | 0.85 | 0.76 | 0.79 | 0.92 | 0.95 | 0.93 | ||||||
| OHD_TB2022_30 | 0.943 | 0.875 | 5 | 0.94 | 0.85 | 0.88 | 0.78 | 0.92 | |||||||||||||||
| OHD_TB2022_31 | 0.943 | 0.860 | 10 | 0.94 | 0.86 | 0.82 | 0.89 | 0.87 | 0.82 | 0.94 | 0.77 | 0.78 | 0.91 | ||||||||||
| OHD_TB2022_35 | 0.919 | 0.814 | 2 | 0.92 | 0.71 | ||||||||||||||||||
| OHD_TB2022_36 | 0.903 | 0.836 | 5 | 0.87 | 0.79 | 0.80 | 0.90 | 0.83 | |||||||||||||||
| OHD_TB2022_30 | 0.873 | 0.868 | 2 | 0.86 | 0.87 | ||||||||||||||||||
| OHD_TB2022_34 | 0.861 | 0.817 | 3 | 0.86 | 0.86 | 0.73 | |||||||||||||||||
| OHD_TB2022_38 | 0.858 | 0.822 | 4 | 0.86 | 0.78 | 0.85 | 0.80 | ||||||||||||||||
| OHD_TB2022_3 | 0.813 | 0.813 | 1 | 0.81 | |||||||||||||||||||
| OHD_TB2022_37 | 0.753 | 0.753 | 1 | 0.75 |
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_TB2022_32 | T21 native IFP available |
T21 selection_import_t21 |
0.947 | 1.000 | 0.850 | native_similarity | final_rank_score | -29.8785 | -0.896731 | 16 | 16 | Pose |
| OHD_TB2022_31 | T03 native IFP available |
T03 selection_import_t03 |
0.943 | 1.000 | 0.837 | native_similarity | final_rank_score | -23.4084 | -1.03371 | 20 | 12 | Pose |
| OHD_TB2022_30 | T03 native IFP available |
T03 selection_import_t03 |
0.943 | 1.000 | 0.837 | native_similarity | final_rank_score | -24.1849 | -1.10988 | 20 | 14 | Pose |
| OHD_TB2022_31 | T12 native IFP available |
T12 selection_import_t12 |
0.941 | 1.000 | 0.831 | native_similarity | final_rank_score | -21.0658 | -1.09364 | 19 | 16 | Pose |
| OHD_TB2022_32 | T22 native IFP available |
T22 selection_import_t22 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -37.9089 | -1.49933 | 21 | 16 | Pose |
| OHD_TB2022_32 | T03 native IFP available |
T03 selection_import_t03 |
0.927 | 1.000 | 0.791 | native_similarity | final_rank_score | -21.714 | -0.958447 | 20 | 10 | Pose |
| OHD_TB2022_30 | T21 native IFP available |
T21 selection_import_t21 |
0.924 | 1.000 | 0.783 | native_similarity | final_rank_score | -19.097 | -1.02877 | 18 | 16 | Pose |
| OHD_TB2022_32 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -22.7032 | -0.739553 | 12 | 10 | Pose |
| OHD_TB2022_35 | T02 native IFP available |
T02 selection_import_t02 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -27.3654 | -0.864972 | 21 | 4 | Pose |
| OHD_TB2022_32 | T02 native IFP available |
T02 selection_import_t02 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -26.4623 | -0.936258 | 20 | 8 | Pose |
| OHD_TB2022_31 | T21 native IFP available |
T21 selection_import_t21 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -18.2179 | -0.8627 | 20 | 16 | Pose |
| OHD_TB2022_36 | T17 native IFP available |
T17 selection_import_t17 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -23.7922 | -0.600365 | 21 | 4 | Pose |
| OHD_TB2022_31 | T07 native IFP available |
T07 selection_import_t07 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -23.971 | -1.09421 | 20 | 13 | Pose |
| OHD_TB2022_32 | T05 native IFP available |
T05 selection_import_t05 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -18.6626 | -1.04399 | 15 | 15 | Pose |
| OHD_TB2022_32 | T10 native IFP available |
T10 selection_import_t10 |
0.883 | 1.000 | 0.664 | native_similarity | final_rank_score | -21.1222 | -0.882633 | 14 | 16 | Pose |
| OHD_TB2022_30 | T07 native IFP available |
T07 selection_import_t07 |
0.879 | 1.000 | 0.653 | native_similarity | final_rank_score | -33.64 | -1.52646 | 19 | 14 | Pose |
| OHD_TB2022_32 | T07 native IFP available |
T07 selection_import_t07 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -23.3015 | -1.23076 | 18 | 11 | Pose |
| OHD_TB2022_32 | T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -16.0402 | -0.962735 | 18 | 11 | Pose |
| OHD_TB2022_30 | T08 native IFP available |
T08 selection_import_t08 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -26.7358 | -1.41965 | 21 | 16 | Pose |
| OHD_TB2022_32 | T04 native IFP available |
T04 selection_import_t04 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -30.9822 | -1.26856 | 12 | 4 | Pose |
| OHD_TB2022_31 | T08 native IFP available |
T08 selection_import_t08 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -26.1014 | -1.16039 | 20 | 16 | Pose |
| OHD_TB2022_36 | T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -24.1189 | -0.641846 | 20 | 0 | Pose |
| OHD_TB2022_30 | T05 native IFP available |
T05 selection_import_t05 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -22.9881 | -1.0665 | 15 | 8 | Pose |
| OHD_TB2022_31 | T04 native IFP available |
T04 selection_import_t04 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -27.7725 | -1.18906 | 11 | 6 | Pose |
| OHD_TB2022_34 | T09 native IFP available |
T09 selection_import_t09 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -21.2323 | -0.88136 | 18 | 2 | Pose |
| OHD_TB2022_38 | T02 native IFP available |
T02 selection_import_t02 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -25.2286 | -0.621376 | 17 | 2 | Pose |
| OHD_TB2022_34 | T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -22.7053 | -0.939755 | 18 | 4 | Pose |
| OHD_TB2022_38 | T09 native IFP available |
T09 selection_import_t09 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -22.8389 | -0.632778 | 20 | 1 | Pose |
| OHD_TB2022_30 | T04 native IFP available |
T04 selection_import_t04 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -24.0164 | -1.24651 | 10 | 5 | Pose |
| OHD_TB2022_32 | T15 native IFP available |
T15 selection_import_t15 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -14.1763 | -0.999244 | 16 | 16 | Pose |
| OHD_TB2022_36 | T18 native IFP available |
T18 selection_import_t18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -15.2226 | -0.507118 | 15 | 3 | Pose |
| OHD_TB2022_31 | T09 native IFP available |
T09 selection_import_t09 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -21.4001 | -0.949567 | 21 | 16 | Pose |
| OHD_TB2022_32 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -13.8344 | -1.0428 | 20 | 9 | Pose |
| OHD_TB2022_31 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -24.8311 | -1.02312 | 20 | 9 | Pose |
| OHD_TB2022_3 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -21.8342 | -1.15967 | 11 | 2 | Pose |
| OHD_TB2022_38 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -19.9326 | -0.568681 | 17 | 3 | Pose |
| OHD_TB2022_36 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -18.4579 | -0.563454 | 16 | 3 | Pose |
| OHD_TB2022_32 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -7.77728 | -0.754843 | 14 | 11 | Pose |
| OHD_TB2022_36 | T03 native IFP available |
T03 selection_import_t03 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -22.2353 | -0.680695 | 17 | 1 | Pose |
| OHD_TB2022_30 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -20.4574 | -0.910738 | 14 | 10 | Pose |
| OHD_TB2022_31 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -19.6558 | -0.764431 | 12 | 15 | Pose |
| OHD_TB2022_38 | T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -24.2685 | -0.619025 | 17 | 2 | Pose |
| OHD_TB2022_31 | T17 native IFP available |
T17 selection_import_t17 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -13.8449 | -0.913904 | 20 | 12 | Pose |
| OHD_TB2022_32 | T17 native IFP available |
T17 selection_import_t17 |
0.757 | 1.000 | 0.305 | native_similarity | final_rank_score | -29.2316 | -1.01131 | 18 | 16 | Pose |
| OHD_TB2022_37 | T11 native IFP available |
T11 selection_import_t11 |
0.753 | 1.000 | 0.296 | native_similarity | final_rank_score | -19.8603 | -0.774425 | 23 | 3 | Pose |
| OHD_TB2022_34 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -25.3264 | -1.06852 | 20 | 4 | Pose |
| OHD_TB2022_35 | T19 native IFP available |
T19 selection_import_t19 |
0.709 | 1.000 | 0.169 | native_similarity | final_rank_score | -35.899 | -1.1504 | 21 | 9 | Pose |