2 compounds in matrix
15 best compound-target hits listed
14 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 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T11 | T14 | T15 | T16 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_136 | 0.948 | 0.880 | 12 | 0.83 | 0.89 | 0.93 | 0.95 | 0.93 | 0.93 | 0.90 | 0.86 | 0.80 | 0.85 | 0.81 | 0.89 | ||
| OHD_Leishmania_136 | 0.889 | 0.834 | 3 | 0.89 | 0.76 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_136 | T06 native IFP available |
T06 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -28.341 | -0.958177 | 18 | 9 | Pose |
| OHD_Leishmania_136 | T05 native IFP available |
T05 selection_import_t05 |
0.934 | 1.000 | 0.811 | native_similarity | final_rank_score | -25.1715 | -0.987142 | 16 | 6 | Pose |
| OHD_Leishmania_136 | T07 native IFP available |
T07 selection_import_t07 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -41.1817 | -1.33737 | 18 | 8 | Pose |
| OHD_Leishmania_136 | T08 native IFP available |
T08 selection_import_t08 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -40.6867 | -1.3248 | 18 | 9 | Pose |
| OHD_Leishmania_136 | T09 native IFP available |
T09 selection_import_t09 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -28.4735 | -1.07747 | 20 | 11 | Pose |
| OHD_Leishmania_136 | T03 native IFP available |
T03 selection_import_t03 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -29.0743 | -0.977028 | 20 | 11 | Pose |
| OHD_Leishmania_136 | T04 native IFP available |
T04 selection_import_t04 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -33.1782 | -1.11694 | 12 | 5 | Pose |
| OHD_Leishmania_136 | T20 native IFP available |
T20 selection_import_t20 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -17.5617 | -0.642126 | 14 | 5 | Pose |
| OHD_Leishmania_136 | T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -24.1605 | -0.796609 | 14 | 4 | Pose |
| OHD_Leishmania_136 | T22 native IFP available |
T22 selection_import_t22 |
0.850 | 1.000 | 0.572 | native_similarity | final_rank_score | -30.3475 | -1.06865 | 19 | 8 | Pose |
| OHD_Leishmania_136 | T15 native IFP available |
T15 selection_import_t15 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -22.5077 | -0.789709 | 16 | 7 | Pose |
| OHD_Leishmania_136 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -21.7221 | -0.861737 | 20 | 4 | Pose |
| OHD_Leishmania_136 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -21.4312 | -0.825732 | 17 | 7 | Pose |
| OHD_Leishmania_136 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -21.7979 | -0.750575 | 14 | 3 | Pose |
| OHD_Leishmania_136 | T14 native IFP available |
T14 selection_import_t14 |
0.764 | 1.000 | 0.325 | native_similarity | final_rank_score | -21.4791 | -0.731541 | 15 | 7 | Pose |