12 compounds in matrix
54 best compound-target hits listed
19 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 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_115 | 0.952 | 0.855 | 7 | 0.84 | 0.92 | 0.95 | 0.89 | 0.75 | 0.73 | 0.90 | ||||||||||||
| KB_HAT_112 | 0.931 | 0.850 | 6 | 0.83 | 0.82 | 0.84 | 0.79 | 0.93 | 0.89 | |||||||||||||
| KB_HAT_114 | 0.922 | 0.847 | 6 | 0.80 | 0.91 | 0.84 | 0.88 | 0.73 | 0.92 | |||||||||||||
| KB_HAT_110 | 0.921 | 0.882 | 2 | 0.84 | 0.92 | |||||||||||||||||
| KB_HAT_114 | 0.916 | 0.877 | 4 | 0.89 | 0.92 | 0.79 | 0.91 | |||||||||||||||
| KB_HAT_116 | 0.898 | 0.840 | 7 | 0.84 | 0.84 | 0.85 | 0.77 | 0.90 | 0.89 | 0.79 | ||||||||||||
| KB_HAT_112 | 0.898 | 0.838 | 6 | 0.85 | 0.83 | 0.90 | 0.80 | 0.79 | 0.86 | |||||||||||||
| KB_HAT_118 | 0.887 | 0.838 | 7 | 0.85 | 0.88 | 0.82 | 0.89 | 0.83 | 0.81 | 0.79 | ||||||||||||
| KB_HAT_11 | 0.878 | 0.845 | 3 | 0.85 | 0.80 | 0.88 | ||||||||||||||||
| KB_HAT_113 | 0.858 | 0.835 | 4 | 0.86 | 0.83 | 0.82 | 0.84 | |||||||||||||||
| KB_HAT_11 | 0.858 | 0.858 | 1 | 0.86 | ||||||||||||||||||
| KB_HAT_119 | 0.823 | 0.823 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_115 | T10 native IFP available |
T10 selection_import_t10 |
0.952 | 1.000 | 0.864 | native_similarity | final_rank_score | -13.2707 | -0.942215 | 17 | 11 | Pose |
| KB_HAT_112 | T21 native IFP available |
T21 selection_import_t21 |
0.931 | 1.000 | 0.803 | native_similarity | final_rank_score | -23.1 | -0.762765 | 17 | 9 | Pose |
| KB_HAT_114 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -22.7724 | -0.708568 | 12 | 7 | Pose |
| KB_HAT_110 | T10 native IFP available |
T10 selection_import_t10 |
0.921 | 1.000 | 0.774 | native_similarity | final_rank_score | -21.7069 | -0.944906 | 18 | 11 | Pose |
| KB_HAT_115 | T02 native IFP available |
T02 selection_import_t02 |
0.920 | 1.000 | 0.770 | native_similarity | final_rank_score | -23.6644 | -1.00152 | 20 | 6 | Pose |
| KB_HAT_114 | T03 native IFP available |
T03 selection_import_t03 |
0.916 | 1.000 | 0.759 | native_similarity | final_rank_score | -26.2166 | -0.895312 | 18 | 5 | Pose |
| KB_HAT_114 | T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -30.7847 | -0.82574 | 19 | 9 | Pose |
| KB_HAT_114 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -25.4939 | -0.844229 | 17 | 9 | Pose |
| KB_HAT_115 | T22 native IFP available |
T22 selection_import_t22 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -24.6608 | -1.05438 | 20 | 6 | Pose |
| KB_HAT_116 | T10 native IFP available |
T10 selection_import_t10 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -19.8681 | -0.937072 | 13 | 12 | Pose |
| KB_HAT_112 | T12 native IFP available |
T12 selection_import_t12 |
0.898 | 1.000 | 0.707 | native_similarity | final_rank_score | -23.3712 | -0.81121 | 17 | 7 | Pose |
| KB_HAT_115 | T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -19.1155 | -0.847649 | 17 | 5 | Pose |
| KB_HAT_114 | T01 native IFP available |
T01 selection_import_t01 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -23.6981 | -0.853403 | 19 | 4 | Pose |
| KB_HAT_112 | T22 native IFP available |
T22 selection_import_t22 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -32.3861 | -1.01947 | 27 | 11 | Pose |
| KB_HAT_118 | T07 native IFP available |
T07 selection_import_t07 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -35.3362 | -1.33485 | 16 | 9 | Pose |
| KB_HAT_116 | T13 native IFP available |
T13 selection_import_t13 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -30.1879 | -1.05766 | 19 | 9 | Pose |
| KB_HAT_118 | T02 native IFP available |
T02 selection_import_t02 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -22.1541 | -1.08501 | 17 | 4 | Pose |
| KB_HAT_114 | T12 native IFP available |
T12 selection_import_t12 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -21.4609 | -0.904408 | 19 | 8 | Pose |
| KB_HAT_11 | T22 native IFP available |
T22 selection_import_t22 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -27.2061 | -1.04405 | 21 | 8 | Pose |
| KB_HAT_113 | T01 native IFP available |
T01 selection_import_t01 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -21.6122 | -1.04464 | 17 | 7 | Pose |
| KB_HAT_11 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -33.2334 | -1.20877 | 15 | 7 | Pose |
| KB_HAT_112 | T18 native IFP available |
T18 selection_import_t18 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -19.7275 | -0.657056 | 18 | 6 | Pose |
| KB_HAT_11 | T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -21.6675 | -0.854516 | 17 | 4 | Pose |
| KB_HAT_118 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -25.2784 | -1.06423 | 19 | 6 | Pose |
| KB_HAT_112 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -27.1849 | -0.86795 | 17 | 9 | Pose |
| KB_HAT_116 | T06 native IFP available |
T06 selection_import_t06 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -21.5773 | -0.929136 | 19 | 1 | Pose |
| KB_HAT_116 | T01 native IFP available |
T01 selection_import_t01 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -25.4802 | -1.10523 | 18 | 7 | Pose |
| KB_HAT_110 | T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -20.0202 | -0.937167 | 20 | 6 | Pose |
| KB_HAT_114 | T11 native IFP available |
T11 selection_import_t11 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -33.093 | -0.82925 | 21 | 3 | Pose |
| KB_HAT_112 | T14 native IFP available |
T14 selection_import_t14 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -20.6052 | -0.784325 | 13 | 8 | Pose |
| KB_HAT_113 | T11 native IFP available |
T11 selection_import_t11 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -16.0728 | -1.02656 | 17 | 6 | Pose |
| KB_HAT_116 | T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -22.7183 | -1.00918 | 19 | 7 | Pose |
| KB_HAT_115 | T01 native IFP available |
T01 selection_import_t01 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -19.2987 | -0.987041 | 17 | 7 | Pose |
| KB_HAT_112 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -28.5222 | -0.864138 | 20 | 5 | Pose |
| KB_HAT_118 | T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -22.4311 | -1.35753 | 13 | 12 | Pose |
| KB_HAT_112 | T06 native IFP available |
T06 selection_import_t06 |
0.828 | 1.000 | 0.510 | native_similarity | final_rank_score | -8.30019 | -0.702676 | 20 | 2 | Pose |
| KB_HAT_113 | T06 native IFP available |
T06 selection_import_t06 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -19.1939 | -1.06878 | 17 | 5 | Pose |
| KB_HAT_119 | T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -21.5126 | -0.840812 | 19 | 3 | Pose |
| KB_HAT_112 | T03 native IFP available |
T03 selection_import_t03 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -20.4321 | -0.802718 | 18 | 3 | Pose |
| KB_HAT_113 | T09 native IFP available |
T09 selection_import_t09 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -22.1844 | -1.02712 | 19 | 7 | Pose |
| KB_HAT_118 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -22.7934 | -0.980685 | 17 | 4 | Pose |
| KB_HAT_118 | T11 native IFP available |
T11 selection_import_t11 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -19.4856 | -1.01212 | 18 | 4 | Pose |
| KB_HAT_11 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -17.3072 | -0.751184 | 16 | 3 | Pose |
| KB_HAT_112 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -19.596 | -0.737727 | 17 | 12 | Pose |
| KB_HAT_114 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -37.2136 | -0.931907 | 18 | 5 | Pose |
| KB_HAT_112 | T17 native IFP available |
T17 selection_import_t17 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -21.541 | -0.657785 | 23 | 4 | Pose |
| KB_HAT_116 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.485 | -0.88483 | 14 | 5 | Pose |
| KB_HAT_114 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -23.2885 | -0.790226 | 15 | 5 | Pose |
| KB_HAT_118 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -11.2779 | -0.89686 | 15 | 5 | Pose |
| KB_HAT_112 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -17.2193 | -0.689012 | 12 | 9 | Pose |
| KB_HAT_116 | T09 native IFP available |
T09 selection_import_t09 |
0.772 | 1.000 | 0.349 | native_similarity | final_rank_score | -22.4014 | -1.01296 | 18 | 6 | Pose |
| KB_HAT_115 | T17 native IFP available |
T17 selection_import_t17 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -18.5212 | -0.90859 | 22 | 8 | Pose |
| KB_HAT_114 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -37.4515 | -1.26016 | 21 | 7 | Pose |
| KB_HAT_115 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -30.6381 | -1.07485 | 22 | 7 | Pose |