8 compounds in matrix
13 best compound-target hits listed
11 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 | T07 | T08 | T09 | T11 | T12 | T14 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_236 | 0.910 | 0.843 | 2 | 0.78 | 0.91 | |||||||||
| OHD_Leishmania_232 | 0.892 | 0.892 | 1 | 0.89 | ||||||||||
| OHD_Leishmania_238 | 0.852 | 0.820 | 2 | 0.79 | 0.85 | |||||||||
| OHD_Leishmania_230 | 0.850 | 0.850 | 1 | 0.85 | ||||||||||
| OHD_Leishmania_23 | 0.836 | 0.833 | 2 | 0.84 | 0.83 | |||||||||
| OHD_Leishmania_238 | 0.830 | 0.830 | 1 | 0.83 | ||||||||||
| OHD_Leishmania_235 | 0.830 | 0.792 | 3 | 0.83 | 0.78 | 0.76 | ||||||||
| OHD_Leishmania_236 | 0.800 | 0.800 | 1 | 0.80 |
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_236 | T12 native IFP available |
T12 selection_import_t12 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -26.3086 | -1.1318 | 15 | 13 | Pose |
| OHD_Leishmania_232 | T05 native IFP available |
T05 selection_import_t05 |
0.892 | 1.000 | 0.692 | native_similarity | final_rank_score | -26.1278 | -1.04485 | 13 | 6 | Pose |
| OHD_Leishmania_238 | T18 native IFP available |
T18 selection_import_t18 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -19.8287 | -0.646468 | 15 | 5 | Pose |
| OHD_Leishmania_230 | T03 native IFP available |
T03 selection_import_t03 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -31.6514 | -0.752886 | 16 | 2 | Pose |
| OHD_Leishmania_23 | T07 native IFP available |
T07 selection_import_t07 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -28.8872 | -0.962244 | 20 | 0 | Pose |
| OHD_Leishmania_238 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -17.8188 | -0.731301 | 21 | 2 | Pose |
| OHD_Leishmania_235 | T11 native IFP available |
T11 selection_import_t11 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -31.4408 | -0.860278 | 20 | 6 | Pose |
| OHD_Leishmania_23 | T08 native IFP available |
T08 selection_import_t08 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -29.0667 | -0.991897 | 15 | 2 | Pose |
| OHD_Leishmania_236 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -23.4228 | -0.994883 | 10 | 3 | Pose |
| OHD_Leishmania_238 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -26.4594 | -0.755543 | 17 | 3 | Pose |
| OHD_Leishmania_235 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -30.0565 | -0.698458 | 14 | 7 | Pose |
| OHD_Leishmania_236 | T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -17.6525 | -1.01832 | 16 | 3 | Pose |
| OHD_Leishmania_235 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.4241 | -0.625556 | 11 | 6 | Pose |