FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB Docking_panel_21Explorer results are being read from this database.
Compounds Docking experiments Protein structures
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2 compounds in matrix 6 best compound-target hits listed 6 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 T03T08T12T14T20T21
Z49576389
[H]N(/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 0.946 0.875 4 0.85 0.91 0.80 0.95
Z49576389
[H]N(/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 0.939 0.874 2 0.81 0.94

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.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
Z49576389
[H]N(/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.946 1.000 0.846 native_similarity final_rank_score -18.3293 -0.541266 13 5 Pose
Z49576389
[H]N(/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.939 1.000 0.825 native_similarity final_rank_score -20.3015 -0.88225 17 13 Pose
Z49576389
[H]N(/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.909 1.000 0.741 native_similarity final_rank_score -28.2282 -0.839005 19 10 Pose
Z49576389
[H]N(/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.847 1.000 0.562 native_similarity final_rank_score -25.0169 -0.895442 16 6 Pose
Z49576389
[H]N(/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.809 1.000 0.455 native_similarity final_rank_score -19.2035 -0.733558 19 4 Pose
Z49576389
[H]N(/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(S(=O)(=O)N([H])[H])cc1[N+](=O)O
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.797 1.000 0.420 native_similarity final_rank_score -23.5694 -0.76411 12 12 Pose