Molecule Conversion

Ready-made workflows that use it

• Screen a compound library against a targetSMILES ▸→ 3D embed ▸→ dockVirtual screening
• Train a target rescorer on your measured compoundsVina + GNINA + PLIP ▸→ target rescorerVirtual screening
• Screen a library with your target rescorerVina + GNINA + PLIP ▸→ rescore with your model ▸→ top 20Virtual screening
• Dock analogs enumerated from your SAR dataFree Wilson ▸→ 3D embed ▸→ dockLibrary design
• Grow analogs from your SAR table with matched pairs, then dockMatched pairs ▸→ analogs ▸→ dockLibrary design
• Pick the next compounds to make from your measurements, then dock themPick the next batch from your measurements ▸→ dock itLibrary design
• Dock against a protein with no solved structureSequence ▸→ fold ▸→ dockStructure prediction to docking
• Screen an ultra-large combinatorial libraryThompson Sampling ▸→ 3D embed ▸→ dockVirtual screening
• Rescore docking hits with a CNN scoring functionVina triage ▸→ GNINA rescoreVirtual screening
• Re-predict docking hits with Boltz-2 affinitiesVina triage ▸→ Boltz-2 re-predict (batch)Virtual screening
• Re-dock top hits with surface-aware diffusionVina triage ▸→ SurfDock (scatter)Virtual screening
• Validate docking protocol, then screenValidate docking protocol ▸→ screenVirtual screening
• Dock into a cleaned predicted structure and see the contactsSequence ▸→ fold ▸→ prepare ▸→ dock ▸→ PLIPStructure prediction to docking
• Compare docking against a wild type and its point mutantsPoint mutants vs wild type ▸→ fold ▸→ dock ▸→ compareStructure prediction to docking
• Build a library from building blocks, filter it, then dockReaction enumerate ▸→ filter ▸→ diversity pick ▸→ dockLibrary design
• Dock the analogs your own model scores bestReaction enumerate ▸→ score with your model ▸→ dock the bestLibrary design