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
Reset
3 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 T09T11T13T14T15T16T19
Z56842317 0.923 0.827 3 0.92 0.85 0.71
Z56842317 0.789 0.744 3 0.70 0.74 0.79
Z56842317 0.760 0.760 1 0.76

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
Z56842317 T11
native IFP available
 T11
selection_import_t11
 0.923 1.000 0.779 native_similarity final_rank_score -24.067 -0.956936 14 8 Pose
Z56842317 T13
native IFP available
 T13
selection_import_t13
 0.850 1.000 0.570 native_similarity final_rank_score -27.8406 -1.02716 16 7 Pose
Z56842317 T15
native IFP available
 T15
selection_import_t15
 0.789 1.000 0.397 native_similarity final_rank_score -18.7321 -0.962875 15 6 Pose
Z56842317 T16
native IFP available
 T16
selection_import_t16
 0.760 1.000 0.315 native_similarity final_rank_score -22.2515 -0.854991 15 5 Pose
Z56842317 T14
native IFP available
 T14
selection_import_t14
 0.741 1.000 0.260 native_similarity final_rank_score -18.8819 -0.827665 11 5 Pose
Z56842317 T19
native IFP available
 T19
selection_import_t19
 0.710 1.000 0.171 native_similarity final_rank_score -31.864 -1.23706 20 5 Pose
Z56842317 T09
native IFP available
 T09
selection_import_t09
 0.702 1.000 0.148 native_similarity final_rank_score -23.0034 -0.946178 10 4 Pose