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 T06T19
Z31545384
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F
 0.820 0.820 1 0.82
Z31545384
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)N([H])S(=O)(=O)c1ccccc1F
 0.745 0.745 1 0.75

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
Z31545384
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.820 1.000 0.485 native_similarity final_rank_score -19.4577 -0.608122 20 3 Pose
Z31545384
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)N([H])S(=O)(=O)c1ccccc1F
 T19
native IFP available
 T19
dockmulti_91311c650f2e_T19
 0.745 1.000 0.272 native_similarity final_rank_score -33.9321 -0.85045 22 5 Pose