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 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 T01T02T06T09T11T15
Z14183817 0.899 0.816 3 0.79 0.76 0.90
Z14183817 0.777 0.776 3 0.78 0.78 0.77

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
Z14183817 T11
native IFP available
 T11
selection_import_t11
 0.899 1.000 0.710 native_similarity final_rank_score -23.4963 -0.878594 14 4 Pose
Z14183817 T06
native IFP available
 T06
selection_import_t06
 0.794 1.000 0.412 native_similarity final_rank_score -19.0007 -0.852941 15 0 Pose
Z14183817 T01
native IFP available
 T01
selection_import_t01
 0.777 1.000 0.363 native_similarity final_rank_score -27.7143 -1.03891 14 4 Pose
Z14183817 T02
native IFP available
 T02
selection_import_t02
 0.777 1.000 0.363 native_similarity final_rank_score -25.5046 -0.974741 14 4 Pose
Z14183817 T15
native IFP available
 T15
selection_import_t15
 0.774 1.000 0.353 native_similarity final_rank_score -24.6954 -0.934178 14 3 Pose
Z14183817 T09
native IFP available
 T09
selection_import_t09
 0.756 1.000 0.303 native_similarity final_rank_score -25.5175 -0.956986 14 4 Pose