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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4 compounds in matrix 8 best compound-target hits listed 8 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 T01T02T03T04T10T12T14T21
TC484 0.944 0.872 4 0.85 0.86 0.94 0.83
TC484 0.894 0.864 2 0.83 0.89
TC484 0.872 0.872 1 0.87
TC484 0.844 0.844 1 0.84

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
TC484 T10
native IFP available
 T10
selection_import_t10
 0.944 1.000 0.840 native_similarity final_rank_score -29.0047 -0.759112 19 13 Pose
TC484 T12
native IFP available
 T12
selection_import_t12
 0.894 1.000 0.697 native_similarity final_rank_score -20.7375 -0.706097 16 11 Pose
TC484 T02
native IFP available
 T02
selection_import_t02
 0.872 1.000 0.635 native_similarity final_rank_score -19.6731 -0.643979 23 5 Pose
TC484 T04
native IFP available
 T04
selection_import_t04
 0.863 1.000 0.608 native_similarity final_rank_score -18.4868 -0.601813 16 4 Pose
TC484 T03
native IFP available
 T03
selection_import_t03
 0.848 1.000 0.567 native_similarity final_rank_score -24.3592 -0.746466 20 4 Pose
TC484 T21
native IFP available
 T21
selection_import_t21
 0.844 1.000 0.555 native_similarity final_rank_score -15.7056 -0.600431 19 7 Pose
TC484 T01
native IFP available
 T01
selection_import_t01
 0.834 1.000 0.526 native_similarity final_rank_score -22.5301 -0.645691 20 4 Pose
TC484 T14
native IFP available
 T14
selection_import_t14
 0.832 1.000 0.520 native_similarity final_rank_score -20.4251 -0.540403 16 6 Pose