40 compounds in matrix
168 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_101 | 0.969 | 0.856 | 3 | 0.89 | 0.71 | 0.97 | |||||||||||||||||||
| KB_Leish_175 | 0.945 | 0.897 | 3 | 0.89 | 0.85 | 0.94 | |||||||||||||||||||
| KB_Leish_168 | 0.940 | 0.838 | 4 | 0.80 | 0.94 | 0.90 | 0.71 | ||||||||||||||||||
| KB_Leish_110 | 0.939 | 0.855 | 11 | 0.84 | 0.89 | 0.85 | 0.83 | 0.84 | 0.94 | 0.84 | 0.76 | 0.84 | 0.87 | 0.90 | |||||||||||
| KB_Leish_179 | 0.933 | 0.930 | 2 | 0.93 | 0.93 | ||||||||||||||||||||
| KB_Leish_114 | 0.926 | 0.873 | 6 | 0.88 | 0.89 | 0.84 | 0.89 | 0.82 | 0.93 | ||||||||||||||||
| KB_Leish_171 | 0.914 | 0.888 | 2 | 0.91 | 0.86 | ||||||||||||||||||||
| Z73436895 | 0.912 | 0.869 | 3 | 0.81 | 0.91 | 0.88 | |||||||||||||||||||
| KB_Leish_137 | 0.907 | 0.897 | 2 | 0.91 | 0.89 | ||||||||||||||||||||
| KB_Leish_189 | 0.901 | 0.836 | 5 | 0.82 | 0.81 | 0.90 | 0.77 | 0.88 | |||||||||||||||||
| KB_Leish_181 | 0.900 | 0.861 | 2 | 0.82 | 0.90 | ||||||||||||||||||||
| KB_Leish_185 | 0.898 | 0.890 | 2 | 0.90 | 0.88 | ||||||||||||||||||||
| KB_Leish_19 | 0.898 | 0.898 | 1 | 0.90 | |||||||||||||||||||||
| KB_Leish_188 | 0.897 | 0.897 | 1 | 0.90 | |||||||||||||||||||||
| KB_Leish_184 | 0.896 | 0.861 | 3 | 0.85 | 0.90 | 0.83 | |||||||||||||||||||
| KB_Leish_180 | 0.895 | 0.858 | 2 | 0.90 | 0.82 | ||||||||||||||||||||
| KB_Leish_1 | 0.894 | 0.894 | 1 | 0.89 | |||||||||||||||||||||
| KB_Leish_138 | 0.893 | 0.828 | 5 | 0.79 | 0.79 | 0.89 | 0.89 | 0.78 | |||||||||||||||||
| KB_Leish_142 | 0.892 | 0.876 | 3 | 0.85 | 0.89 | 0.89 | |||||||||||||||||||
| KB_Leish_139 | 0.891 | 0.839 | 6 | 0.83 | 0.89 | 0.89 | 0.78 | 0.76 | 0.89 | ||||||||||||||||
| KB_Leish_139 | 0.888 | 0.839 | 3 | 0.86 | 0.89 | 0.77 | |||||||||||||||||||
| KB_Leish_184 | 0.888 | 0.806 | 3 | 0.89 | 0.77 | 0.76 | |||||||||||||||||||
| Z19456393 | 0.887 | 0.887 | 1 | 0.89 | |||||||||||||||||||||
| KB_Leish_1 | 0.882 | 0.813 | 2 | 0.88 | 0.74 | ||||||||||||||||||||
| KB_Leish_105 | 0.880 | 0.834 | 4 | 0.82 | 0.76 | 0.88 | 0.88 | ||||||||||||||||||
| KB_Leish_102 | 0.876 | 0.789 | 5 | 0.88 | 0.76 | 0.73 | 0.77 | 0.81 | |||||||||||||||||
| KB_Leish_114 | 0.876 | 0.863 | 2 | 0.88 | 0.85 | ||||||||||||||||||||
| KB_Leish_181 | 0.869 | 0.819 | 2 | 0.87 | 0.77 | ||||||||||||||||||||
| KB_Leish_120 | 0.868 | 0.865 | 2 | 0.87 | 0.86 | ||||||||||||||||||||
| KB_Leish_190 | 0.867 | 0.856 | 3 | 0.85 | 0.85 | 0.87 | |||||||||||||||||||
| KB_Leish_1 | 0.866 | 0.866 | 1 | 0.87 | |||||||||||||||||||||
| KB_Leish_1 | 0.864 | 0.821 | 2 | 0.78 | 0.86 | ||||||||||||||||||||
| KB_Leish_188 | 0.864 | 0.829 | 6 | 0.84 | 0.86 | 0.84 | 0.79 | 0.82 | 0.81 | ||||||||||||||||
| KB_Leish_182 | 0.861 | 0.847 | 2 | 0.83 | 0.86 | ||||||||||||||||||||
| KB_Leish_188 | 0.859 | 0.859 | 1 | 0.86 | |||||||||||||||||||||
| KB_Leish_1 | 0.855 | 0.855 | 1 | 0.85 | |||||||||||||||||||||
| KB_Leish_188 | 0.854 | 0.817 | 5 | 0.79 | 0.85 | 0.81 | 0.79 | 0.83 | |||||||||||||||||
| KB_Leish_175 | 0.853 | 0.830 | 2 | 0.85 | 0.81 | ||||||||||||||||||||
| KB_Leish_190 | 0.852 | 0.852 | 1 | 0.85 | |||||||||||||||||||||
| KB_Leish_14 | 0.847 | 0.847 | 1 | 0.85 |
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_101 | T20 native IFP available |
T20 selection_import_t20 |
0.969 | 1.000 | 0.912 | native_similarity | final_rank_score | -22.6019 | -0.843529 | 7 | 5 | Pose |
| KB_Leish_175 | T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -19.2659 | -0.655271 | 9 | 4 | Pose |
| KB_Leish_168 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -14.0833 | -0.94729 | 17 | 14 | Pose |
| KB_Leish_110 | T12 native IFP available |
T12 selection_import_t12 |
0.939 | 1.000 | 0.826 | native_similarity | final_rank_score | -34.2918 | -0.956566 | 18 | 15 | Pose |
| KB_Leish_179 | T10 native IFP available |
T10 selection_import_t10 |
0.933 | 1.000 | 0.809 | native_similarity | final_rank_score | -20.8039 | -0.789792 | 15 | 9 | Pose |
| KB_Leish_179 | T21 native IFP available |
T21 selection_import_t21 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -22.476 | -0.813498 | 16 | 10 | Pose |
| KB_Leish_114 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.788 | native_similarity | final_rank_score | -34.3677 | -0.799128 | 20 | 13 | Pose |
| KB_Leish_171 | T10 native IFP available |
T10 selection_import_t10 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -18.2478 | -0.995061 | 17 | 13 | Pose |
| Z73436895 | T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -20.2078 | -0.913366 | 14 | 14 | Pose |
| KB_Leish_137 | T10 native IFP available |
T10 selection_import_t10 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -16.5729 | -0.806529 | 16 | 8 | Pose |
| KB_Leish_189 | T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -18.2901 | -0.837875 | 18 | 10 | Pose |
| KB_Leish_168 | T13 native IFP available |
T13 selection_import_t13 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -30.298 | -1.20165 | 19 | 7 | Pose |
| KB_Leish_181 | T11 native IFP available |
T11 selection_import_t11 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -28.7811 | -0.840424 | 14 | 4 | Pose |
| KB_Leish_185 | T10 native IFP available |
T10 selection_import_t10 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -23.1819 | -0.890447 | 13 | 13 | Pose |
| KB_Leish_19 | T12 native IFP available |
T12 selection_import_t12 |
0.898 | 1.000 | 0.707 | native_similarity | final_rank_score | -27.1304 | -1.25823 | 17 | 11 | Pose |
| KB_Leish_188 | T10 native IFP available |
T10 selection_import_t10 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -17.5451 | -0.691497 | 16 | 7 | Pose |
| KB_Leish_110 | T22 native IFP available |
T22 selection_import_t22 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -40.5324 | -1.17212 | 19 | 10 | Pose |
| KB_Leish_184 | T08 native IFP available |
T08 selection_import_t08 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -31.8585 | -1.40194 | 17 | 9 | Pose |
| KB_Leish_180 | T10 native IFP available |
T10 selection_import_t10 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -16.2229 | -0.801467 | 20 | 12 | Pose |
| KB_Leish_114 | T03 native IFP available |
T03 selection_import_t03 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -35.1376 | -0.894154 | 18 | 3 | Pose |
| KB_Leish_175 | T08 native IFP available |
T08 selection_import_t08 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -29.0726 | -1.15574 | 19 | 6 | Pose |
| KB_Leish_1 | T21 native IFP available |
T21 selection_import_t21 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -20.3394 | -0.824845 | 14 | 7 | Pose |
| KB_Leish_138 | T10 native IFP available |
T10 selection_import_t10 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -16.7461 | -0.826819 | 15 | 8 | Pose |
| KB_Leish_142 | T10 native IFP available |
T10 selection_import_t10 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -19.8682 | -0.93662 | 14 | 14 | Pose |
| KB_Leish_139 | T10 native IFP available |
T10 selection_import_t10 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -15.8986 | -0.749603 | 17 | 7 | Pose |
| KB_Leish_114 | T07 native IFP available |
T07 selection_import_t07 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -42.2073 | -0.993348 | 20 | 3 | Pose |
| KB_Leish_110 | T03 native IFP available |
T03 selection_import_t03 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -36.4462 | -1.06308 | 17 | 6 | Pose |
| KB_Leish_139 | T22 native IFP available |
T22 selection_import_t22 |
0.889 | 1.000 | 0.684 | native_similarity | final_rank_score | -27.3035 | -1.01121 | 21 | 4 | Pose |
| KB_Leish_142 | T12 native IFP available |
T12 selection_import_t12 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -28.7494 | -1.03041 | 15 | 6 | Pose |
| KB_Leish_139 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -20.7875 | -0.844499 | 18 | 7 | Pose |
| KB_Leish_184 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -31.6886 | -1.28941 | 18 | 11 | Pose |
| Z19456393 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -25.2748 | -0.88238 | 16 | 10 | Pose |
| KB_Leish_101 | T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.676 | native_similarity | final_rank_score | -27.4014 | -1.05673 | 13 | 8 | Pose |
| KB_Leish_138 | T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -21.2543 | -0.786115 | 14 | 5 | Pose |
| KB_Leish_139 | T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -19.2115 | -0.743187 | 14 | 5 | Pose |
| KB_Leish_137 | T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -21.2566 | -0.7511 | 14 | 5 | Pose |
| Z73436895 | T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.670 | native_similarity | final_rank_score | -27.0613 | -1.06854 | 14 | 7 | Pose |
| KB_Leish_1 | T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -24.5113 | -0.862221 | 12 | 7 | Pose |
| KB_Leish_185 | T21 native IFP available |
T21 selection_import_t21 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -23.6497 | -0.85995 | 14 | 8 | Pose |
| KB_Leish_105 | T13 native IFP available |
T13 selection_import_t13 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -23.5227 | -0.964269 | 20 | 7 | Pose |
| KB_Leish_189 | T21 native IFP available |
T21 selection_import_t21 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -28.1336 | -0.76195 | 18 | 7 | Pose |
| KB_Leish_105 | T10 native IFP available |
T10 selection_import_t10 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -24.0864 | -0.933988 | 14 | 11 | Pose |
| KB_Leish_102 | T12 native IFP available |
T12 selection_import_t12 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -23.8854 | -1.1661 | 20 | 7 | Pose |
| KB_Leish_114 | T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -38.0208 | -0.893843 | 19 | 1 | Pose |
| KB_Leish_114 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -35.4738 | -0.899909 | 19 | 2 | Pose |
| KB_Leish_110 | T21 native IFP available |
T21 selection_import_t21 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -30.5757 | -0.856611 | 14 | 10 | Pose |
| KB_Leish_181 | T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -26.7706 | -0.850647 | 14 | 4 | Pose |
| KB_Leish_120 | T03 native IFP available |
T03 selection_import_t03 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -27.7982 | -0.925706 | 19 | 2 | Pose |
| KB_Leish_190 | T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -18.2125 | -0.644307 | 12 | 8 | Pose |
| KB_Leish_1 | T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -22.3734 | -0.879127 | 20 | 2 | Pose |
| KB_Leish_1 | T20 native IFP available |
T20 selection_import_t20 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -17.7174 | -0.647312 | 13 | 3 | Pose |
| KB_Leish_188 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.0296 | -0.791936 | 20 | 1 | Pose |
| KB_Leish_171 | T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -11.9252 | -0.959529 | 14 | 5 | Pose |
| KB_Leish_120 | T13 native IFP available |
T13 selection_import_t13 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -27.6733 | -0.986882 | 17 | 11 | Pose |
| KB_Leish_182 | T17 native IFP available |
T17 selection_import_t17 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -21.985 | -0.776955 | 17 | 4 | Pose |
| KB_Leish_188 | T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -25.5375 | -0.800981 | 19 | 1 | Pose |
| KB_Leish_139 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -21.8074 | -0.972055 | 19 | 6 | Pose |
| KB_Leish_1 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -24.1028 | -0.834874 | 19 | 2 | Pose |
| KB_Leish_190 | T12 native IFP available |
T12 selection_import_t12 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -26.1509 | -0.945595 | 17 | 8 | Pose |
| KB_Leish_188 | T13 native IFP available |
T13 selection_import_t13 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -29.7609 | -0.759156 | 19 | 7 | Pose |
| KB_Leish_175 | T07 native IFP available |
T07 selection_import_t07 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -24.5383 | -1.03476 | 21 | 5 | Pose |
| KB_Leish_184 | T07 native IFP available |
T07 selection_import_t07 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -32.5369 | -1.31279 | 16 | 11 | Pose |
| KB_Leish_175 | T15 native IFP available |
T15 selection_import_t15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -26.5447 | -0.828367 | 15 | 7 | Pose |
| KB_Leish_190 | T13 native IFP available |
T13 selection_import_t13 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -22.9372 | -1.00795 | 21 | 8 | Pose |
| KB_Leish_114 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -47.0052 | -1.14444 | 14 | 11 | Pose |
| KB_Leish_110 | T06 native IFP available |
T06 selection_import_t06 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -25.8407 | -0.82137 | 19 | 4 | Pose |
| KB_Leish_142 | T05 native IFP available |
T05 selection_import_t05 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -28.2968 | -1.11591 | 12 | 6 | Pose |
| KB_Leish_14 | T06 native IFP available |
T06 selection_import_t06 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -17.3371 | -0.831312 | 19 | 4 | Pose |
| KB_Leish_125 | T05 native IFP available |
T05 selection_import_t05 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -23.0085 | -0.878608 | 16 | 4 | Pose |
| KB_Leish_102 | T13 native IFP available |
T13 selection_import_t13 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -26.4418 | -1.21105 | 17 | 5 | Pose |
| KB_Leish_190 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -23.6416 | -0.962761 | 17 | 5 | Pose |
| KB_Leish_188 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.7147 | -0.768058 | 19 | 2 | Pose |
| KB_Leish_110 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -31.3156 | -0.882629 | 18 | 6 | Pose |
| KB_Leish_189 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -22.6263 | -0.76176 | 20 | 2 | Pose |
| KB_Leish_127 | T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -22.1 | -0.94386 | 18 | 0 | Pose |
| KB_Leish_110 | T13 native IFP available |
T13 selection_import_t13 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -30.3416 | -0.978118 | 18 | 9 | Pose |
| KB_Leish_119 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -24.4179 | -1.0838 | 16 | 2 | Pose |
| KB_Leish_110 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -36.5034 | -1.01322 | 16 | 3 | Pose |
| KB_Leish_178 | T13 native IFP available |
T13 selection_import_t13 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -27.3923 | -0.830273 | 20 | 6 | Pose |
| KB_Leish_110 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -30.4938 | -0.727878 | 9 | 5 | Pose |
| KB_Leish_178 | T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -24.8827 | -0.866167 | 19 | 1 | Pose |
| KB_Leish_153 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -19.7476 | -0.822206 | 19 | 1 | Pose |
| KB_Leish_175 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -17.9194 | -0.785771 | 19 | 6 | Pose |
| KB_Leish_188 | T07 native IFP available |
T07 selection_import_t07 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -28.7263 | -0.874586 | 16 | 2 | Pose |
| KB_Leish_114 | T06 native IFP available |
T06 selection_import_t06 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -32.8303 | -0.837134 | 18 | 3 | Pose |
| KB_Leish_188 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.5862 | -0.579801 | 14 | 5 | Pose |
| KB_Leish_169 | T06 native IFP available |
T06 selection_import_t06 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -15.1247 | -0.804871 | 20 | 1 | Pose |
| KB_Leish_162 | T08 native IFP available |
T08 selection_import_t08 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -26.1648 | -1.06707 | 20 | 5 | Pose |
| KB_Leish_184 | T09 native IFP available |
T09 selection_import_t09 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -29.7332 | -1.21402 | 18 | 4 | Pose |
| KB_Leish_182 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -31.1352 | -0.998565 | 14 | 4 | Pose |
| Z33212892 | T22 native IFP available |
T22 selection_import_t22 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -25.3561 | -1.07587 | 20 | 10 | Pose |
| KB_Leish_110 | T07 native IFP available |
T07 selection_import_t07 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -30.7137 | -1.09263 | 16 | 4 | Pose |
| KB_Leish_139 | T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -24.5812 | -0.917724 | 18 | 5 | Pose |
| KB_Leish_188 | T11 native IFP available |
T11 selection_import_t11 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -19.598 | -0.662156 | 19 | 1 | Pose |
| KB_Leish_181 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -28.064 | -0.851208 | 17 | 4 | Pose |
| KB_Leish_143 | T03 native IFP available |
T03 selection_import_t03 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -20.998 | -0.892939 | 15 | 3 | Pose |
| KB_Leish_180 | T11 native IFP available |
T11 selection_import_t11 |
0.822 | 1.000 | 0.490 | native_similarity | final_rank_score | -24.3147 | -0.799642 | 14 | 3 | Pose |
| KB_Leish_175 | T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -25.5014 | -0.791061 | 15 | 6 | Pose |
| KB_Leish_189 | T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -25.237 | -0.852145 | 20 | 3 | Pose |
| KB_Leish_105 | T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.459 | -1.07679 | 18 | 3 | Pose |
| KB_Leish_18 | T08 native IFP available |
T08 selection_import_t08 |
0.819 | 1.000 | 0.482 | native_similarity | final_rank_score | -29.0068 | -1.18515 | 18 | 3 | Pose |
| KB_Leish_114 | T09 native IFP available |
T09 selection_import_t09 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -39.1456 | -0.839534 | 18 | 5 | Pose |
| KB_Leish_188 | T14 native IFP available |
T14 selection_import_t14 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -20.4705 | -0.603727 | 14 | 4 | Pose |
| KB_Leish_169 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -22.3738 | -0.89261 | 11 | 1 | Pose |
| KB_Leish_178 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -22.5926 | -0.789328 | 18 | 3 | Pose |
| KB_Leish_189 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -22.3193 | -0.831072 | 18 | 2 | Pose |
| KB_Leish_119 | T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -15.332 | -0.942234 | 18 | 1 | Pose |
| KB_Leish_162 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -24.0425 | -0.863852 | 16 | 3 | Pose |
| KB_Leish_188 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -27.5891 | -0.69556 | 17 | 3 | Pose |
| KB_Leish_173 | T06 native IFP available |
T06 selection_import_t06 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -20.4173 | -0.916872 | 19 | 0 | Pose |
| Z73436895 | T09 native IFP available |
T09 selection_import_t09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -22.461 | -0.948319 | 19 | 4 | Pose |
| KB_Leish_160 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -24.6382 | -0.879249 | 15 | 3 | Pose |
| KB_Leish_118 | T05 native IFP available |
T05 selection_import_t05 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -27.9282 | -1.9724 | 13 | 5 | Pose |
| KB_Leish_175 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -21.882 | -0.783264 | 12 | 6 | Pose |
| KB_Leish_108 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -24.8078 | -0.890619 | 16 | 1 | Pose |
| KB_Leish_102 | T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -18.9506 | -0.90001 | 9 | 3 | Pose |
| KB_Leish_135 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -23.2487 | -0.682813 | 16 | 4 | Pose |
| KB_Leish_168 | T08 native IFP available |
T08 selection_import_t08 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -27.4702 | -1.34277 | 11 | 9 | Pose |
| KB_Leish_162 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -17.8797 | -0.662818 | 12 | 4 | Pose |
| KB_Leish_1 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -20.559 | -0.77725 | 17 | 4 | Pose |
| KB_Leish_117 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -22.1687 | -1.05791 | 13 | 0 | Pose |
| Z92330171 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -20.4201 | -1.18798 | 10 | 2 | Pose |
| KB_Leish_138 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -13.3133 | -0.610644 | 10 | 5 | Pose |
| KB_Leish_181 | T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -25.2875 | -0.80017 | 18 | 3 | Pose |
| KB_Leish_18 | T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -27.7338 | -0.95787 | 18 | 3 | Pose |
| KB_Leish_188 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -23.7366 | -0.625227 | 13 | 4 | Pose |
| KB_Leish_187 | T09 native IFP available |
T09 selection_import_t09 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -22.4414 | -1.07845 | 16 | 6 | Pose |
| KB_Leish_181 | T08 native IFP available |
T08 selection_import_t08 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -31.3888 | -0.939806 | 14 | 4 | Pose |
| KB_Leish_188 | T17 native IFP available |
T17 selection_import_t17 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -25.5113 | -0.713745 | 23 | 3 | Pose |
| KB_Leish_138 | T08 native IFP available |
T08 selection_import_t08 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -27.1701 | -1.03453 | 17 | 4 | Pose |
| KB_Leish_188 | T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -26.3117 | -0.776775 | 17 | 5 | Pose |
| KB_Leish_165 | T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -18.3142 | -0.776844 | 16 | 0 | Pose |
| KB_Leish_127 | T03 native IFP available |
T03 selection_import_t03 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -25.4369 | -1.06356 | 11 | 7 | Pose |
| KB_Leish_181 | T02 native IFP available |
T02 selection_import_t02 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -27.0626 | -0.806671 | 14 | 4 | Pose |
| KB_Leish_188 | T08 native IFP available |
T08 selection_import_t08 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -33.4936 | -1.00259 | 14 | 4 | Pose |
| KB_Leish_138 | T07 native IFP available |
T07 selection_import_t07 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -25.0502 | -1.00211 | 17 | 3 | Pose |
| KB_Leish_189 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -19.7786 | -0.748918 | 16 | 4 | Pose |
| KB_Leish_145 | T06 native IFP available |
T06 selection_import_t06 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -23.6203 | -0.882691 | 18 | 0 | Pose |
| KB_Leish_165 | T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -20.2438 | -0.789196 | 11 | 6 | Pose |
| KB_Leish_187 | T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -20.9943 | -0.920162 | 11 | 5 | Pose |
| KB_Leish_102 | T04 native IFP available |
T04 selection_import_t04 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -26.4615 | -1.16983 | 13 | 2 | Pose |
| KB_Leish_176 | T09 native IFP available |
T09 selection_import_t09 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -23.8965 | -1.00634 | 15 | 5 | Pose |
| KB_Leish_139 | T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -16.7586 | -0.835595 | 17 | 5 | Pose |
| KB_Leish_178 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -22.7227 | -0.694866 | 12 | 2 | Pose |
| KB_Leish_163 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -19.5362 | -0.802996 | 12 | 4 | Pose |
| KB_Leish_138 | T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -14.3882 | -0.602994 | 8 | 5 | Pose |
| KB_Leish_1 | T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -23.7914 | -0.797165 | 15 | 4 | Pose |
| KB_Leish_160 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -18.3642 | -0.742331 | 13 | 3 | Pose |
| KB_Leish_184 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.356 | native_similarity | final_rank_score | -21.2317 | -0.908428 | 10 | 5 | Pose |
| KB_Leish_102 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -16.4714 | -0.899115 | 14 | 7 | Pose |
| KB_Leish_127 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -22.4238 | -0.972192 | 15 | 7 | Pose |
| KB_Leish_139 | T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -12.3932 | -0.588155 | 10 | 6 | Pose |
| KB_Leish_181 | T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -19.9468 | -0.719235 | 19 | 4 | Pose |
| KB_Leish_1 | T08 native IFP available |
T08 selection_import_t08 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -33.1874 | -1.09736 | 11 | 4 | Pose |
| KB_Leish_189 | T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -16.4401 | -0.59713 | 11 | 6 | Pose |
| KB_Leish_110 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -30.2928 | -0.763711 | 11 | 6 | Pose |
| KB_Leish_139 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -25.4557 | -0.805397 | 15 | 5 | Pose |
| KB_Leish_102 | T15 native IFP available |
T15 selection_import_t15 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -24.1621 | -1.04822 | 13 | 5 | Pose |
| KB_Leish_105 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.304 | native_similarity | final_rank_score | -23.2884 | -0.88212 | 13 | 7 | Pose |
| KB_Leish_184 | T15 native IFP available |
T15 selection_import_t15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -23.268 | -0.99322 | 14 | 5 | Pose |
| KB_Leish_1 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -23.3192 | -0.876173 | 14 | 5 | Pose |
| KB_Leish_119 | T16 native IFP available |
T16 selection_import_t16 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -18.8902 | -0.96444 | 11 | 3 | Pose |
| KB_Leish_102 | T16 native IFP available |
T16 selection_import_t16 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -22.0499 | -1.07972 | 11 | 6 | Pose |
| KB_Leish_183 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -27.0329 | -0.829026 | 14 | 3 | Pose |
| KB_Leish_101 | T19 native IFP available |
T19 selection_import_t19 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -35.9825 | -1.37463 | 16 | 4 | Pose |
| KB_Leish_136 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -20.8131 | -0.903863 | 12 | 4 | Pose |
| KB_Leish_168 | T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -32.3875 | -1.26799 | 20 | 5 | Pose |
| KB_Leish_102 | T19 native IFP available |
T19 selection_import_t19 |
0.696 | 1.000 | 0.132 | native_similarity | final_rank_score | -29.0391 | -1.34868 | 16 | 5 | Pose |