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 T06T08T09T15T18T20
Z68347496
[H]N(C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1)N([H])/C(O)=C1\C=CC=CC1=O
 0.962 0.875 3 0.86 0.80 0.96
Z68347496
[H]Oc1ccccc1C(=O)N([H])N([H])C(=O)c1cccc(S(=O)(=O)N([H])c2cccc(C)c2)c1
 0.848 0.800 3 0.85 0.78 0.77

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
Z68347496
[H]N(C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1)N([H])/C(O)=C1\C=CC=CC1=O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.962 1.000 0.891 native_similarity final_rank_score -20.0362 -0.619598 11 5 Pose
Z68347496
[H]N(C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1)N([H])/C(O)=C1\C=CC=CC1=O
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.863 1.000 0.608 native_similarity final_rank_score -30.7999 -1.01844 16 7 Pose
Z68347496
[H]Oc1ccccc1C(=O)N([H])N([H])C(=O)c1cccc(S(=O)(=O)N([H])c2cccc(C)c2)c1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.848 1.000 0.564 native_similarity final_rank_score -26.8855 -0.812951 18 10 Pose
Z68347496
[H]N(C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1)N([H])/C(O)=C1\C=CC=CC1=O
 T18
native IFP available
 T18
dockmulti_91311c650f2e_T18
 0.801 1.000 0.433 native_similarity final_rank_score -17.7252 -0.615448 12 6 Pose
Z68347496
[H]Oc1ccccc1C(=O)N([H])N([H])C(=O)c1cccc(S(=O)(=O)N([H])c2cccc(C)c2)c1
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.784 1.000 0.383 native_similarity final_rank_score -25.8903 -0.78922 15 6 Pose
Z68347496
[H]Oc1ccccc1C(=O)N([H])N([H])C(=O)c1cccc(S(=O)(=O)N([H])c2cccc(C)c2)c1
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.768 1.000 0.337 native_similarity final_rank_score -27.3268 -0.791858 16 6 Pose