2 compounds in matrix
4 best compound-target hits listed
4 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 | T02 | T11 | T19 | T20 |
|---|---|---|---|---|---|---|---|
|
KB_Leish_101
[H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1
|
0.898 | 0.891 | 3 | 0.89 | 0.89 | 0.90 | |
|
KB_Leish_101
[H]N(c1ccc(C)cn1)c1nc([C@@H]2CCC[N@@+]2([H])Cc2ccn([H])n2)cs1
|
0.733 | 0.733 | 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_101 [H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -16.5271 | -0.627171 | 11 | 5 | Pose |
| KB_Leish_101 [H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -23.8342 | -0.883699 | 20 | 2 | Pose |
| KB_Leish_101 [H]N(c1ccc(C)cn1)c1nc([C@H]2CCC[N@+]2([H])Cc2ccn([H])n2)cs1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.886 | 1.000 | 0.676 | native_similarity | final_rank_score | -27.4014 | -1.05673 | 13 | 8 | Pose |
| KB_Leish_101 [H]N(c1ccc(C)cn1)c1nc([C@@H]2CCC[N@@+]2([H])Cc2ccn([H])n2)cs1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -33.262 | -1.21782 | 19 | 5 | Pose |