binding-site-prediction

Here are 3 public repositories matching this topic...

lal3lu03 / PockNet

Transformer fusion pipeline for protein binding-site prediction using ESM2 protein embeddings, physicochemical surface descriptors, and neighbourhood-aware attention.

docker machine-learning bioinformatics deep-learning protein-structure transformers pytorch hydra drug-discovery structural-bioinformatics mlops pytorch-lightning protein-language-models esm2 binding-site-prediction

Updated Jun 29, 2026
Python

lal3lu03 / pocknet_datageneration

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Data generation and preprocessing pipeline for PockNet protein binding-site prediction experiments.

python machine-learning bioinformatics protein-structure feature-extraction drug-discovery data-preprocessing structural-bioinformatics p2rank binding-site-prediction

Updated Jun 29, 2026
HTML

mooreneural / lacuna

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Find cryptic binding pockets that single-structure tools miss. Generates a conformational ensemble from any PDB/mmCIF and ranks transiently-open, druggable sites. Pure Python, no GPU.

python bioinformatics cheminformatics structural-biology protein-structure computational-biology drug-discovery molecular-docking druggability alphafold boltz cryptic-pockets binding-site-prediction conformational-ensemble

Updated Jun 21, 2026
Python

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