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 SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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7 compounds in matrix 12 best compound-target hits listed 12 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 T01T02T05T07T08T09T13T14T15T19T21T22
Z56905026 0.906 0.893 2 0.88 0.91
Z56905026 0.888 0.823 2 0.89 0.76
Z56905026 0.863 0.832 3 0.80 0.83 0.86
Z56905026 0.847 0.819 2 0.79 0.85
Z56905026 0.824 0.824 1 0.82
Z56905026 0.818 0.818 1 0.82
Z56905026 0.711 0.711 1 0.71

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
Z56905026 T21
native IFP available
 T21
selection_import_t21
 0.906 1.000 0.731 native_similarity final_rank_score -15.0041 -0.945675 20 10 Pose
Z56905026 T07
native IFP available
 T07
selection_import_t07
 0.888 1.000 0.681 native_similarity final_rank_score -36.1745 -1.33175 15 10 Pose
Z56905026 T08
native IFP available
 T08
selection_import_t08
 0.879 1.000 0.656 native_similarity final_rank_score -27.3576 -1.23435 17 12 Pose
Z56905026 T13
native IFP available
 T13
selection_import_t13
 0.863 1.000 0.607 native_similarity final_rank_score -28.0629 -1.11522 18 8 Pose
Z56905026 T05
native IFP available
 T05
selection_import_t05
 0.847 1.000 0.563 native_similarity final_rank_score -27.9308 -1.18227 16 11 Pose
Z56905026 T09
native IFP available
 T09
selection_import_t09
 0.833 1.000 0.524 native_similarity final_rank_score -21.3145 -0.975344 18 8 Pose
Z56905026 T22
native IFP available
 T22
selection_import_t22
 0.824 1.000 0.496 native_similarity final_rank_score -33.1714 -1.32533 19 12 Pose
Z56905026 T15
native IFP available
 T15
selection_import_t15
 0.818 1.000 0.481 native_similarity final_rank_score -24.0747 -1.00856 13 8 Pose
Z56905026 T02
native IFP available
 T02
selection_import_t02
 0.801 1.000 0.431 native_similarity final_rank_score -24.8055 -1.09795 20 8 Pose
Z56905026 T01
native IFP available
 T01
selection_import_t01
 0.791 1.000 0.403 native_similarity final_rank_score -26.9758 -1.10856 19 6 Pose
Z56905026 T14
native IFP available
 T14
selection_import_t14
 0.757 1.000 0.306 native_similarity final_rank_score -28.797 -1.05696 10 8 Pose
Z56905026 T19
native IFP available
 T19
selection_import_t19
 0.711 1.000 0.175 native_similarity final_rank_score -25.1507 -1.30708 18 9 Pose