20 compounds in matrix
67 best compound-target hits listed
22 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 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_39 | 0.936 | 0.850 | 5 | 0.82 | 0.84 | 0.87 | 0.79 | 0.94 | |||||||||||||||||
| KB_Leish_3 | 0.932 | 0.818 | 9 | 0.84 | 0.85 | 0.85 | 0.76 | 0.88 | 0.93 | 0.78 | 0.72 | 0.76 | |||||||||||||
| KB_Leish_38 | 0.929 | 0.886 | 2 | 0.84 | 0.93 | ||||||||||||||||||||
| KB_Leish_36 | 0.919 | 0.874 | 3 | 0.82 | 0.88 | 0.92 | |||||||||||||||||||
| KB_Leish_34 | 0.903 | 0.864 | 4 | 0.86 | 0.88 | 0.90 | 0.81 | ||||||||||||||||||
| OHD_Leishmania_376 | 0.900 | 0.854 | 3 | 0.90 | 0.79 | 0.87 | |||||||||||||||||||
| OHD_Leishmania_406 | 0.898 | 0.894 | 2 | 0.89 | 0.90 | ||||||||||||||||||||
| KB_Leish_33 | 0.895 | 0.831 | 8 | 0.87 | 0.87 | 0.86 | 0.80 | 0.77 | 0.81 | 0.78 | 0.89 | ||||||||||||||
| KB_Leish_38 | 0.889 | 0.857 | 3 | 0.87 | 0.89 | 0.81 | |||||||||||||||||||
| KB_Leish_38 | 0.884 | 0.884 | 1 | 0.88 | |||||||||||||||||||||
| KB_Leish_34 | 0.876 | 0.820 | 5 | 0.77 | 0.88 | 0.80 | 0.85 | 0.79 | |||||||||||||||||
| KB_Leish_37 | 0.868 | 0.815 | 2 | 0.87 | 0.76 | ||||||||||||||||||||
| KB_Leish_32 | 0.860 | 0.829 | 2 | 0.80 | 0.86 | ||||||||||||||||||||
| KB_Leish_32 | 0.860 | 0.847 | 3 | 0.84 | 0.84 | 0.86 | |||||||||||||||||||
| KB_Leish_31 | 0.853 | 0.814 | 5 | 0.85 | 0.81 | 0.77 | 0.84 | 0.80 | |||||||||||||||||
| OHD_Leishmania_407 | 0.840 | 0.840 | 1 | 0.84 | |||||||||||||||||||||
| KB_Leish_39 | 0.827 | 0.809 | 2 | 0.79 | 0.83 | ||||||||||||||||||||
| KB_Leish_34 | 0.804 | 0.785 | 5 | 0.79 | 0.78 | 0.80 | 0.76 | 0.80 | |||||||||||||||||
| KB_Leish_3 | 0.779 | 0.779 | 1 | 0.78 | |||||||||||||||||||||
| KB_Leish_37 | 0.734 | 0.734 | 1 | 0.73 |
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_Leish_39 | T20 native IFP available |
T20 selection_import_t20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -19.8855 | -0.548404 | 10 | 6 | Pose |
| KB_Leish_3 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.806 | native_similarity | final_rank_score | -35.6793 | -1.14272 | 15 | 10 | Pose |
| KB_Leish_38 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -20.0808 | -0.586588 | 11 | 3 | Pose |
| KB_Leish_36 | T08 native IFP available |
T08 selection_import_t08 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -35.1131 | -1.31932 | 16 | 6 | Pose |
| KB_Leish_34 | T08 native IFP available |
T08 selection_import_t08 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -29.5939 | -1.03446 | 19 | 6 | Pose |
| OHD_Leishmania_376 | T05 native IFP available |
T05 selection_import_t05 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -28.8385 | -1.14676 | 19 | 7 | Pose |
| OHD_Leishmania_406 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -17.0517 | -0.604859 | 11 | 5 | Pose |
| KB_Leish_33 | T21 native IFP available |
T21 selection_import_t21 |
0.895 | 1.000 | 0.700 | native_similarity | final_rank_score | -25.7709 | -0.858805 | 20 | 12 | Pose |
| OHD_Leishmania_406 | T06 native IFP available |
T06 selection_import_t06 |
0.889 | 1.000 | 0.684 | native_similarity | final_rank_score | -21.5496 | -0.744851 | 23 | 4 | Pose |
| KB_Leish_38 | T11 native IFP available |
T11 selection_import_t11 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -26.1661 | -0.848874 | 18 | 6 | Pose |
| KB_Leish_38 | T08 native IFP available |
T08 selection_import_t08 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -35.1801 | -1.16661 | 16 | 5 | Pose |
| KB_Leish_34 | T07 native IFP available |
T07 selection_import_t07 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -28.9981 | -0.994641 | 17 | 7 | Pose |
| KB_Leish_36 | T03 native IFP available |
T03 selection_import_t03 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -31.8661 | -1.105 | 17 | 7 | Pose |
| KB_Leish_34 | T11 native IFP available |
T11 selection_import_t11 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -24.6665 | -0.835563 | 15 | 4 | Pose |
| KB_Leish_3 | T10 native IFP available |
T10 selection_import_t10 |
0.875 | 1.000 | 0.644 | native_similarity | final_rank_score | -24.5335 | -0.912238 | 16 | 16 | Pose |
| OHD_Leishmania_376 | T20 native IFP available |
T20 selection_import_t20 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -21.6887 | -0.806911 | 10 | 5 | Pose |
| KB_Leish_38 | T03 native IFP available |
T03 selection_import_t03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -20.8737 | -0.855068 | 18 | 2 | Pose |
| KB_Leish_33 | T01 native IFP available |
T01 selection_import_t01 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -25.1995 | -0.846275 | 17 | 3 | Pose |
| KB_Leish_33 | T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -28.3916 | -0.993841 | 17 | 2 | Pose |
| KB_Leish_37 | T08 native IFP available |
T08 selection_import_t08 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -33.5676 | -1.45258 | 16 | 7 | Pose |
| KB_Leish_39 | T11 native IFP available |
T11 selection_import_t11 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -23.6678 | -0.666954 | 16 | 2 | Pose |
| KB_Leish_34 | T02 native IFP available |
T02 selection_import_t02 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -23.4937 | -0.844612 | 17 | 5 | Pose |
| KB_Leish_33 | T05 native IFP available |
T05 selection_import_t05 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -27.6464 | -0.858335 | 15 | 6 | Pose |
| KB_Leish_32 | T22 native IFP available |
T22 selection_import_t22 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -30.1117 | -0.923682 | 18 | 10 | Pose |
| KB_Leish_32 | T13 native IFP available |
T13 selection_import_t13 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -23.81 | -0.871324 | 22 | 11 | Pose |
| KB_Leish_34 | T17 native IFP available |
T17 selection_import_t17 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -21.0296 | -0.82777 | 20 | 5 | Pose |
| KB_Leish_31 | T02 native IFP available |
T02 selection_import_t02 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -23.1152 | -0.794759 | 17 | 3 | Pose |
| KB_Leish_3 | T03 native IFP available |
T03 selection_import_t03 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -19.8883 | -0.986049 | 16 | 3 | Pose |
| KB_Leish_3 | T05 native IFP available |
T05 selection_import_t05 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -24.005 | -1.10517 | 15 | 8 | Pose |
| KB_Leish_31 | T13 native IFP available |
T13 selection_import_t13 |
0.845 | 1.000 | 0.556 | native_similarity | final_rank_score | -24.5321 | -0.882408 | 19 | 11 | Pose |
| KB_Leish_38 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -20.7847 | -0.845584 | 17 | 2 | Pose |
| KB_Leish_3 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -29.2372 | -1.08536 | 16 | 5 | Pose |
| KB_Leish_32 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -28.5143 | -0.920792 | 18 | 2 | Pose |
| KB_Leish_32 | T09 native IFP available |
T09 selection_import_t09 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.138 | -0.817542 | 19 | 2 | Pose |
| KB_Leish_39 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -26.0638 | -0.72598 | 17 | 3 | Pose |
| OHD_Leishmania_407 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -20.725 | -0.786479 | 9 | 4 | Pose |
| KB_Leish_39 | T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -32.8858 | -0.902903 | 20 | 4 | Pose |
| KB_Leish_36 | T02 native IFP available |
T02 selection_import_t02 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -25.2336 | -0.985528 | 15 | 4 | Pose |
| KB_Leish_39 | T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -28.9843 | -0.801538 | 21 | 5 | Pose |
| KB_Leish_31 | T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -17.641 | -0.755698 | 12 | 1 | Pose |
| KB_Leish_33 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -17.4509 | -0.703753 | 15 | 7 | Pose |
| KB_Leish_38 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -15.7459 | -0.658859 | 15 | 6 | Pose |
| KB_Leish_34 | T20 native IFP available |
T20 selection_import_t20 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -20.3913 | -0.639517 | 14 | 3 | Pose |
| KB_Leish_34 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -25.5696 | -0.860096 | 16 | 5 | Pose |
| KB_Leish_34 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -23.5401 | -0.792376 | 17 | 6 | Pose |
| KB_Leish_34 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -25.5275 | -0.852737 | 17 | 6 | Pose |
| KB_Leish_32 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -11.7562 | -0.6641 | 14 | 7 | Pose |
| KB_Leish_33 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -27.0966 | -0.788301 | 13 | 5 | Pose |
| KB_Leish_31 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -24.7301 | -0.763793 | 13 | 4 | Pose |
| KB_Leish_34 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -17.4762 | -0.841964 | 14 | 3 | Pose |
| KB_Leish_39 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -22.3533 | -0.656274 | 11 | 9 | Pose |
| KB_Leish_39 | T02 native IFP available |
T02 selection_import_t02 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -26.6771 | -0.726019 | 16 | 1 | Pose |
| OHD_Leishmania_376 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -31.0336 | -1.0648 | 17 | 6 | Pose |
| KB_Leish_34 | T03 native IFP available |
T03 selection_import_t03 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -23.7117 | -0.927731 | 18 | 7 | Pose |
| KB_Leish_3 | T14 native IFP available |
T14 selection_import_t14 |
0.781 | 1.000 | 0.374 | native_similarity | final_rank_score | -26.7983 | -0.935679 | 12 | 7 | Pose |
| KB_Leish_3 | T02 native IFP available |
T02 selection_import_t02 |
0.779 | 1.000 | 0.370 | native_similarity | final_rank_score | -25.5715 | -0.938888 | 13 | 5 | Pose |
| KB_Leish_33 | T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -18.7207 | -0.584234 | 8 | 5 | Pose |
| KB_Leish_34 | T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -23.329 | -0.906264 | 16 | 4 | Pose |
| KB_Leish_34 | T01 native IFP available |
T01 selection_import_t01 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -24.4715 | -0.83174 | 17 | 5 | Pose |
| KB_Leish_33 | T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -23.8296 | -0.837547 | 19 | 6 | Pose |
| KB_Leish_31 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -23.5291 | -0.809113 | 15 | 3 | Pose |
| KB_Leish_37 | T18 native IFP available |
T18 selection_import_t18 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -21.1476 | -0.89539 | 6 | 2 | Pose |
| KB_Leish_3 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -22.6199 | -0.764076 | 12 | 4 | Pose |
| KB_Leish_34 | T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -22.3086 | -0.795054 | 16 | 9 | Pose |
| KB_Leish_3 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -23.9799 | -0.985948 | 14 | 6 | Pose |
| KB_Leish_37 | T19 native IFP available |
T19 selection_import_t19 |
0.734 | 1.000 | 0.240 | native_similarity | final_rank_score | -31.976 | -1.39463 | 18 | 5 | Pose |
| KB_Leish_3 | T16 native IFP available |
T16 selection_import_t16 |
0.718 | 1.000 | 0.194 | native_similarity | final_rank_score | -27.1083 | -0.899281 | 9 | 7 | Pose |