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
Reset
2 compounds in matrix 7 best compound-target hits listed 7 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 T01T02T08T09T11T14T16
Z56833821 0.895 0.796 4 0.79 0.90 0.76 0.73
Z56833821 0.785 0.777 3 0.79 0.76 0.78

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
Z56833821 T11
native IFP available
 T11
selection_import_t11
 0.895 1.000 0.701 native_similarity final_rank_score -23.7617 -0.968051 13 6 Pose
Z56833821 T08
native IFP available
 T08
selection_import_t08
 0.794 1.000 0.412 native_similarity final_rank_score -30.2593 -1.22415 14 6 Pose
Z56833821 T01
native IFP available
 T01
selection_import_t01
 0.785 1.000 0.386 native_similarity final_rank_score -30.9494 -1.09888 16 5 Pose
Z56833821 T09
native IFP available
 T09
selection_import_t09
 0.782 1.000 0.376 native_similarity final_rank_score -29.7862 -1.04872 16 4 Pose
Z56833821 T02
native IFP available
 T02
selection_import_t02
 0.764 1.000 0.327 native_similarity final_rank_score -30.2248 -1.10458 14 5 Pose
Z56833821 T14
native IFP available
 T14
selection_import_t14
 0.764 1.000 0.325 native_similarity final_rank_score -18.3539 -0.909646 9 6 Pose
Z56833821 T16
native IFP available
 T16
selection_import_t16
 0.733 1.000 0.236 native_similarity final_rank_score -23.9335 -0.921293 11 4 Pose