Documentation (VF 2.0)
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  • Documentation
    • Introduction
    • General Features
    • Installation
      • Prerequisities
      • VirtualFlow 2.0
      • VFTools 2.0
      • Uninstallation
    • Backgrounds and Principles
      • Directory Structure
      • Input & Output Databases
      • Job Organization
    • Using VirtualFlow 2.0
      • VirtualFlow 2.0 Commands
      • Preparing the Workflow
      • Starting the Workflow
      • Controlling the Workflow
      • Monitoring the Workflow
      • The Completed Workflow
    • Running VirtualFlow 2.0 in the Cloud
    • Troubleshooting
    • Version History
    • Further Resources
  • VFLP 2.0
    • Introduction
    • Features
    • Installation
      • Prerequisities
      • External Packages
    • Background and Principles
      • Directory Structure
      • Input & Output Databases
    • Using VFLP 2.0
    • Troubleshooting
    • Version History
  • VFVS 2.0
    • Introduction
    • Features
    • Installation
      • External Packages
    • Background and Principles
      • Directory Structure
      • Input & Output Databases
    • Supported docking programs and scoring functions
    • Using VFVS 2.0
      • Preparing the Workflow
      • Monitoring the Workflow
      • The Completed Workflow
    • Troubleshooting
    • Version History
  • VFU 2.0
    • Introduction
    • Features
    • Installation
      • External Packages
    • Background and Principles
      • Directory Structure
      • Input & Output Databases
    • Using VFVS
      • Preparing the Workflow
      • Monitoring the Workflow
      • The Completed Workflow
    • Troubleshooting
    • Version History
  • VFTOOLS 2.0
    • Introduction
    • Installation
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  • Input Ligand Databases
  • REAL Database of Enamine
  • Output Databases
  1. VFVS 2.0
  2. Background and Principles

Input & Output Databases

PreviousDirectory StructureNextSupported docking programs and scoring functions

Last updated 2 years ago

The input and output ligand database are in the standard VirtualFlow 2.0 format as described .

Input Ligand Databases

In VFVS 2.0, the ligands (fourth hierarchical level) in the input databases are stored as plain text files a ready-do-dock format. Currently, The formats of ligands used by VFVS 2.0 for screening include pdbqt, mol2, pdb, smi and sdf.

The output ligand databases of VFLP 2.0 can directly be used by VFVS 2.0 for the virtual screening procedures, provided that VFLP 2.0 was set up to generate the output ligand database in the correct format.

REAL Database of Enamine

We provide on the VirtualFlow 2.0 the REAL database of Enamine in a ready-to-dock format, ready for direct employment with VFVS 2.0. It contains over 69 billion distinct molecules.

It was prepared with VFLP 2.0, and can be downloaded here on the VirtualFlow 2.0 homepage:

Specific subsets can be easily chosen on the website via an interactive interface.

Output Databases

In VFVS 2.0, the output databases contain for each ligand a tar-archive, which contains all the docking output files for each ligand.

here
https://virtual-flow.org/real-library