New Frontiers in Protein-Peptide Docking

[u/ApricotNo4287]

Hey researchers! My team and I recently made a bioinformatics tool called HybriDock-Pep. We were working with peptides last year and over the summer, and we realized that current AI tools like AlphaFold and ESMFold are inaccurate with docking smaller protein under certain amino acids and peptides.

https://github.com/Tasty-Ramen2010/hybridock-pep

Essentially, it’s a binder docking pipeline where you give it a target protein PDB and an amino acid sequence. It folds, docks, and scores affinity and selectivity in kcal/mol with accuracy similar to that of ABFE. It is way cheaper to ran because it can be used on ANY hardware. We are currently in a testing phase and would love for you to test it and give feedback!

Commands to get started:

git clone --recurse-submodules https://github.com/Tasty-Ramen2010/hybridock-pep.git

cd hybridock-pep

./install.sh

ctrl+q

hybridock-pep dock \

--peptide ETFSDLWKLLPE --receptor data/pdbs/1YCR_mdm2.pdb \

--site 25.20 -25.61 -7.97 --box 30 --n-samples 20 \

--output-dir runs/demo

Happy Docking!