Workflows

What is a Workflow?

1 Workflow matching the given criteria: (Clear all filters)

Tool:

Consensus Virtual Drug Screening Workflow

Scipion CNB

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 ...

Type: Scipion

Creators: None

Submitter: Daniel Del Hoyo

Created: 14th May 2025 at 14:25, Last updated: 14th May 2025 at 14:26