binding-site-prediction

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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

rdk / p2rank-docker

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Container image for P2Rank, machine learning based prediction of ligand binding sites from protein structure

docker bioinformatics nextflow structural-biology protein-structure container p2rank binding-site-prediction

Updated Sep 3, 2026
Shell

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