Workflows
What is a Workflow?Filters
This workflows contains a pipeline in Scipion that performs the following steps:
-
Import atomic structure: introduces a protein atomic structure in the pipeline as receptor.
-
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.
-
Protein pocket search: uses 3 different software (P2Rank, AutoSite and FPocket) for predicting the receptor ...
This workflows contains a pipeline in Scipion that performs the following steps:
1.1) Import small molecules: introduces a set of small molecular structures in the pipeline as prospective ligands
1.2) Import atomic structure: introduces a protein atomic structure in the pipeline as receptor.
2.1) Ligand preparation: uses RDKit to prepare the small molecules optimizing their 3D structure.
2.2) Receptor preparation: uses bioPython to prepare the receptor structure, removing waters, adding hydrogens ...
This workflow performs the most basic Virtual Drug Screening Pipeline to import a set of small molecules and dock them to an imported protein structure.
