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AutoGrow4

  • Description

    an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of pre-enumerated compounds.

  • Usage

    To list all executables provided by AutoGrow4, run: $ sbgrid-list autogrow4 Copy to clipboard

  • Usage Notes

    SBGrid AutoGrow4 does not provide MGLTools. We provide OpenBabel.

    Open Babel includes the obabel command-line tool for cheminformatic file conversion. It is used by AutoGrow4 to convert .pdb files to .pdbqt format, as required for docking with Vina-type programs such as Autodock Vina and QuickVina2.

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install autogrow4 Copy to clipboard Available operating systems: Linux 64, OS X INTEL

  • Primary Citation*

    J. O. Spiegel and J. D. Durrant. 2020. AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization. Journal of cheminformatics. 12(1): 25.


    • *Full citation information available through

  • Keywords

    Protein-Protein Docking

  • Default Versions

    Linux 64:  4.0.3 (1.4 GB)
    OS X INTEL:  4.0.3 (798.5 MB)

  • Developers

    Jacob Durrant, Jacob Spiegel

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