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 fairmolExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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3 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 T05T07T10T17T21T22
Z49615771 0.959 0.859 3 0.82 0.96 0.80
Z49615771 0.910 0.851 2 0.79 0.91
Z49615771 0.787 0.787 1 0.79

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
Z49615771 T21
native IFP available
 T21
selection_import_t21
 0.959 1.000 0.882 native_similarity final_rank_score -23.8961 -1.3028 15 7 Pose
Z49615771 T10
native IFP available
 T10
selection_import_t10
 0.910 1.000 0.743 native_similarity final_rank_score -34.3713 -1.66552 16 12 Pose
Z49615771 T17
native IFP available
 T17
selection_import_t17
 0.819 1.000 0.484 native_similarity final_rank_score -27.4934 -1.17475 11 6 Pose
Z49615771 T22
native IFP available
 T22
selection_import_t22
 0.798 1.000 0.423 native_similarity final_rank_score -31.2003 -1.64793 18 13 Pose
Z49615771 T07
native IFP available
 T07
selection_import_t07
 0.791 1.000 0.403 native_similarity final_rank_score -30.4767 -1.68603 13 6 Pose
Z49615771 T05
native IFP available
 T05
selection_import_t05
 0.787 1.000 0.392 native_similarity final_rank_score -27.9247 -1.48182 8 10 Pose