LigandMPNN
Sequence design around ligands, metals and nucleotides
LigandMPNN extends ProteinMPNN with sidechain-aware message passing over arbitrary ligands, metal ions, nucleic acids and modified residues. It designs sequences in the presence of non-protein context, improving binding-site geometry and catalytic-residue placement. Essential for enzyme and binder redesign near cofactors or substrates.
LigandMPNN is live on MolPilot — load a structure, mark what to redesign, and press Design.
At a glance
- Input
- Backbone with ligands (PDB)
- Output
- Designed sequences (FASTA)
- Developed by
- Baker Lab, UW
- Published
- Dauparas et al., 2023 · 2023
#sequence-design#ligands#inverse-folding
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