Research Object Crate for Template for protein pockets search

This workflows contains a pipeline in Scipion that performs the following steps: 1) Import atomic structure: introduces a protein atomic structure in the pipeline as receptor. 2) Receptor preparation: uses bioPython to prepare the receptor structure, removing waters, adding hydrogens and removing unnecessary chains if asked. Also, uses PDBFixer to optimize the structure if selected. 3) Protein pocket search: uses 3 different software (P2Rank, AutoSite and FPocket) for predicting the receptor pockets. 4) Performs a consensus over the predicted pockets to extract those that are shared among the different programs.

Author

License

Apache-2.0

Contents