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 Docking_panel_21Explorer results are being read from this database.
Compounds Docking experiments Protein structures
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2 compounds in matrix 2 best compound-target hits listed 2 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 T02T19
Z49628521
[H]N(/N=C1\C(=O)N([H])c2ccccc21)/C(O)=C1\C=c2ccccc2=CC1=O
 0.914 0.914 1 0.91
Z49628521
[H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C1/C(=O)N([H])c2ccccc21
 0.759 0.759 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
Z49628521
[H]N(/N=C1\C(=O)N([H])c2ccccc21)/C(O)=C1\C=c2ccccc2=CC1=O
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.914 1.000 0.753 native_similarity final_rank_score -25.1916 -0.991833 19 2 Pose
Z49628521
[H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C1/C(=O)N([H])c2ccccc21
 T19
native IFP available
 T19
dockmulti_91311c650f2e_T19
 0.759 1.000 0.311 native_similarity final_rank_score -30.4847 -1.24363 16 6 Pose