Bindwell/PLAPT
Codebase and CLI for PLAPT: A state-of-the-art protein-ligand binding affinity model for drug discovery
Leverages pretrained transformers (ProtBERT, ChemBERTa) with a branching neural network architecture to predict binding affinities from raw protein sequences and SMILES strings. Enables high-throughput screening through cached embeddings for minimal computational overhead. Provides both CLI and Python API interfaces, supporting batch predictions across multiple protein-ligand pairs.
114 stars. No commits in the last 6 months.
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114
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Language
Mathematica
License
MIT
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Last pushed
Mar 27, 2025
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