13 compounds in matrix
43 best compound-target hits listed
16 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 | T07 | T08 | T09 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_44 | 0.922 | 0.845 | 10 | 0.82 | 0.78 | 0.89 | 0.85 | 0.88 | 0.85 | 0.81 | 0.79 | 0.92 | 0.86 | ||||||
| OHD_TB2020_48 | 0.914 | 0.841 | 5 | 0.91 | 0.89 | 0.78 | 0.82 | 0.79 | |||||||||||
| OHD_TB2020_4 | 0.898 | 0.841 | 3 | 0.80 | 0.82 | 0.90 | |||||||||||||
| OHD_TB2020_48 | 0.891 | 0.862 | 3 | 0.89 | 0.86 | 0.83 | |||||||||||||
| OHD_TB2020_49 | 0.872 | 0.872 | 1 | 0.87 | |||||||||||||||
| OHD_TB2020_4 | 0.872 | 0.872 | 1 | 0.87 | |||||||||||||||
| OHD_TB2020_4 | 0.872 | 0.872 | 1 | 0.87 | |||||||||||||||
| OHD_TB2020_45 | 0.852 | 0.812 | 7 | 0.76 | 0.81 | 0.85 | 0.85 | 0.84 | 0.79 | 0.78 | |||||||||
| OHD_TB2020_45 | 0.834 | 0.820 | 3 | 0.83 | 0.83 | 0.80 | |||||||||||||
| OHD_TB2020_4 | 0.834 | 0.834 | 1 | 0.83 | |||||||||||||||
| OHD_TB2020_44 | 0.830 | 0.795 | 6 | 0.75 | 0.83 | 0.83 | 0.82 | 0.75 | 0.79 | ||||||||||
| OHD_TB2020_4 | 0.824 | 0.824 | 1 | 0.82 | |||||||||||||||
| OHD_TB2020_46 | 0.817 | 0.817 | 1 | 0.82 |
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_TB2020_44 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -17.0404 | -0.563627 | 12 | 6 | Pose |
| OHD_TB2020_48 | T02 native IFP available |
T02 selection_import_t02 |
0.914 | 1.000 | 0.755 | native_similarity | final_rank_score | -22.2374 | -0.578951 | 21 | 9 | Pose |
| OHD_TB2020_4 | T22 native IFP available |
T22 selection_import_t22 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -27.3151 | -0.628696 | 22 | 10 | Pose |
| OHD_TB2020_48 | T03 native IFP available |
T03 selection_import_t03 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -22.0415 | -0.63853 | 19 | 6 | Pose |
| OHD_TB2020_48 | T07 native IFP available |
T07 selection_import_t07 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -25.0881 | -0.696189 | 22 | 8 | Pose |
| OHD_TB2020_44 | T08 native IFP available |
T08 selection_import_t08 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -33.107 | -0.946794 | 19 | 12 | Pose |
| OHD_TB2020_44 | T12 native IFP available |
T12 selection_import_t12 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -21.7123 | -0.707759 | 13 | 9 | Pose |
| OHD_TB2020_49 | T14 native IFP available |
T14 selection_import_t14 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -18.2752 | -0.459624 | 18 | 2 | Pose |
| OHD_TB2020_4 | T05 native IFP available |
T05 selection_import_t05 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -26.1177 | -0.582244 | 17 | 4 | Pose |
| OHD_TB2020_4 | T17 native IFP available |
T17 selection_import_t17 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -19.0643 | -0.474538 | 20 | 3 | Pose |
| OHD_TB2020_48 | T08 native IFP available |
T08 selection_import_t08 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -27.4455 | -0.733475 | 22 | 10 | Pose |
| OHD_TB2020_44 | T22 native IFP available |
T22 selection_import_t22 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -28.2458 | -0.822365 | 22 | 9 | Pose |
| OHD_TB2020_44 | T09 native IFP available |
T09 selection_import_t09 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -25.5678 | -0.7294 | 19 | 2 | Pose |
| OHD_TB2020_45 | T08 native IFP available |
T08 selection_import_t08 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -29.7056 | -0.839996 | 16 | 4 | Pose |
| OHD_TB2020_44 | T13 native IFP available |
T13 selection_import_t13 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -25.522 | -0.787254 | 20 | 7 | Pose |
| OHD_TB2020_45 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.572 | native_similarity | final_rank_score | -34.3984 | -0.925226 | 18 | 5 | Pose |
| OHD_TB2020_45 | T09 native IFP available |
T09 selection_import_t09 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -26.9037 | -0.778366 | 21 | 3 | Pose |
| OHD_TB2020_45 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -22.8732 | -0.829407 | 20 | 4 | Pose |
| OHD_TB2020_4 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -35.2811 | -0.697567 | 18 | 3 | Pose |
| OHD_TB2020_48 | T16 native IFP available |
T16 selection_import_t16 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -22.6725 | -0.557948 | 17 | 6 | Pose |
| OHD_TB2020_44 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -27.4889 | -0.740588 | 21 | 2 | Pose |
| OHD_TB2020_45 | T13 native IFP available |
T13 selection_import_t13 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -23.6412 | -0.727084 | 18 | 8 | Pose |
| OHD_TB2020_44 | T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -27.5391 | -0.792529 | 17 | 2 | Pose |
| OHD_TB2020_4 | T15 native IFP available |
T15 selection_import_t15 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -17.3436 | -0.498606 | 16 | 5 | Pose |
| OHD_TB2020_4 | T03 native IFP available |
T03 selection_import_t03 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -24.3529 | -0.554031 | 17 | 2 | Pose |
| OHD_TB2020_48 | T15 native IFP available |
T15 selection_import_t15 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -27.1569 | -0.660802 | 21 | 4 | Pose |
| OHD_TB2020_44 | T05 native IFP available |
T05 selection_import_t05 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -26.2584 | -0.757076 | 13 | 4 | Pose |
| OHD_TB2020_46 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -18.2163 | -0.57243 | 12 | 3 | Pose |
| OHD_TB2020_44 | T15 native IFP available |
T15 selection_import_t15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -23.32 | -0.655116 | 18 | 5 | Pose |
| OHD_TB2020_44 | T14 native IFP available |
T14 selection_import_t14 |
0.810 | 1.000 | 0.457 | native_similarity | final_rank_score | -14.2121 | -0.585751 | 17 | 6 | Pose |
| OHD_TB2020_45 | T03 native IFP available |
T03 selection_import_t03 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -25.6125 | -0.772335 | 18 | 4 | Pose |
| OHD_TB2020_4 | T01 native IFP available |
T01 selection_import_t01 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -33.912 | -0.693048 | 17 | 4 | Pose |
| OHD_TB2020_45 | T17 native IFP available |
T17 selection_import_t17 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -23.0479 | -0.618878 | 22 | 3 | Pose |
| OHD_TB2020_48 | T17 native IFP available |
T17 selection_import_t17 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -16.3586 | -0.627435 | 23 | 8 | Pose |
| OHD_TB2020_44 | T16 native IFP available |
T16 selection_import_t16 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -22.4896 | -0.702682 | 17 | 2 | Pose |
| OHD_TB2020_44 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -13.3767 | -0.557908 | 15 | 3 | Pose |
| OHD_TB2020_45 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -22.0578 | -0.639221 | 13 | 8 | Pose |
| OHD_TB2020_48 | T14 native IFP available |
T14 selection_import_t14 |
0.781 | 1.000 | 0.373 | native_similarity | final_rank_score | -22.1226 | -0.57743 | 21 | 7 | Pose |
| OHD_TB2020_45 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -20.7382 | -0.70794 | 18 | 3 | Pose |
| OHD_TB2020_44 | T07 native IFP available |
T07 selection_import_t07 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -28.6024 | -0.85533 | 15 | 3 | Pose |
| OHD_TB2020_45 | T01 native IFP available |
T01 selection_import_t01 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -21.7574 | -0.720958 | 16 | 6 | Pose |
| OHD_TB2020_44 | T01 native IFP available |
T01 selection_import_t01 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -26.424 | -0.794313 | 15 | 7 | Pose |
| OHD_TB2020_44 | T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -23.1578 | -0.705237 | 20 | 3 | Pose |