7 compounds in matrix
28 best compound-target hits listed
10 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 | T04 | T05 | T06 | T08 | T11 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_34 | 0.929 | 0.850 | 7 | 0.83 | 0.86 | 0.83 | 0.87 | 0.81 | 0.82 | 0.93 | |||
| OHD_TB2020_3 | 0.886 | 0.829 | 3 | 0.81 | 0.80 | 0.89 | |||||||
| OHD_TB2020_35 | 0.864 | 0.832 | 5 | 0.86 | 0.84 | 0.81 | 0.81 | 0.84 | |||||
| OHD_TB2020_33 | 0.845 | 0.835 | 4 | 0.83 | 0.85 | 0.85 | 0.82 | ||||||
| OHD_TB2020_3 | 0.838 | 0.838 | 1 | 0.84 | |||||||||
| OHD_TB2020_31 | 0.834 | 0.806 | 5 | 0.83 | 0.83 | 0.81 | 0.83 | 0.73 | |||||
| OHD_TB2020_32 | 0.834 | 0.795 | 3 | 0.83 | 0.83 | 0.72 |
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_34 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -17.8124 | -0.646672 | 11 | 4 | Pose |
| OHD_TB2020_3 | T20 native IFP available |
T20 selection_import_t20 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -16.7854 | -0.404834 | 14 | 5 | Pose |
| OHD_TB2020_34 | T05 native IFP available |
T05 selection_import_t05 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -25.7021 | -0.9755 | 13 | 4 | Pose |
| OHD_TB2020_35 | T01 native IFP available |
T01 selection_import_t01 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -27.213 | -0.897149 | 18 | 2 | Pose |
| OHD_TB2020_34 | T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -25.6003 | -0.892365 | 19 | 1 | Pose |
| OHD_TB2020_33 | T05 native IFP available |
T05 selection_import_t05 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -26.2003 | -0.848462 | 15 | 4 | Pose |
| OHD_TB2020_33 | T08 native IFP available |
T08 selection_import_t08 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -33.3706 | -1.09575 | 19 | 4 | Pose |
| OHD_TB2020_35 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -18.4402 | -0.669129 | 9 | 7 | Pose |
| OHD_TB2020_35 | T04 native IFP available |
T04 selection_import_t04 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -26.1889 | -0.955789 | 13 | 2 | Pose |
| OHD_TB2020_3 | T18 native IFP available |
T18 selection_import_t18 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -20.0438 | -0.454022 | 10 | 4 | Pose |
| OHD_TB2020_33 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -24.1997 | -0.792265 | 14 | 1 | Pose |
| OHD_TB2020_31 | T08 native IFP available |
T08 selection_import_t08 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -30.7978 | -1.08277 | 18 | 4 | Pose |
| OHD_TB2020_32 | T08 native IFP available |
T08 selection_import_t08 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -31.6116 | -1.16149 | 18 | 3 | Pose |
| OHD_TB2020_31 | T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -25.6643 | -0.895713 | 17 | 3 | Pose |
| OHD_TB2020_34 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -26.7167 | -0.940681 | 18 | 5 | Pose |
| OHD_TB2020_34 | T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -25.7194 | -0.947993 | 12 | 1 | Pose |
| OHD_TB2020_31 | T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -28.3004 | -0.940002 | 12 | 1 | Pose |
| OHD_TB2020_32 | T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -28.4867 | -1.00649 | 12 | 1 | Pose |
| OHD_TB2020_34 | T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.490 | native_similarity | final_rank_score | -24.2208 | -0.849387 | 20 | 7 | Pose |
| OHD_TB2020_33 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -14.3599 | -0.595492 | 12 | 4 | Pose |
| OHD_TB2020_34 | T06 native IFP available |
T06 selection_import_t06 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -25.0526 | -0.902347 | 16 | 1 | Pose |
| OHD_TB2020_35 | T11 native IFP available |
T11 selection_import_t11 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -23.0651 | -0.839896 | 18 | 4 | Pose |
| OHD_TB2020_3 | T01 native IFP available |
T01 selection_import_t01 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -28.4911 | -0.598467 | 20 | 2 | Pose |
| OHD_TB2020_35 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -23.0785 | -0.897655 | 16 | 0 | Pose |
| OHD_TB2020_31 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -26.2863 | -0.921707 | 16 | 0 | Pose |
| OHD_TB2020_3 | T02 native IFP available |
T02 selection_import_t02 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -29.3174 | -0.632942 | 19 | 3 | Pose |
| OHD_TB2020_31 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -29.2147 | -1.04312 | 22 | 4 | Pose |
| OHD_TB2020_32 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -28.4422 | -1.0748 | 20 | 7 | Pose |