Fine-tuning OpenFold3 (4.0.0) for PDE10A protein–ligand pose prediction via distribution-aware PDB-scale data augmentation: +0.20 PL LDDT, −2.3 Å ligand RMSD on held-out.
bioinformatics cheminformatics structural-biology pdb protein-structure drug-discovery umap domain-adaptation fine-tuning pose-prediction protein-ligand esm2 openfold3 co-folding pde10a morgan-fingerprint butina-clustering
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Updated
Jun 4, 2026 - Python