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Schrodinger

  • Description

    a suite of tools for drug discovery. The Schrodinger suite runs on Linux and Mac workstations, but due to its size, it is not included in our default installation.

  • Usage

    To list all executables provided by Schrodinger, run: $ sbgrid-list schrodinger Copy to clipboard

  • Usage Notes

    Floating tokens available to SBGrid members in North America and Australia as an add-on option.

    The Schrodinger Drug Discovery Platform is not included in the default installation due to its size. Please email insilico@sbgrid.org to add the software to your collection.

    SBGrid makes the Schrödinger Drug Discovery Platform available to non-profit groups located in North America and Australia. This suite contains applications for cheminformatics, molecular dynamics, docking, QSAR modeling, and homology modeling, and includes a host of other tools.

    The current SBGrid license provides unlimited access to Maestro, Schrödinger’s molecular visualization software and the general user interface. For other applications, Schrödinger operates on a token basis, with different jobs requiring a different number of tokens. Our license allows for 125 interchangeable tokens for the use of (Deep)AutoQSAR, Canvas, ConfGen, Core Hopping, Desmond GPU, Epik, Field- based QSAR, Glide, Jaguar, Jaguar pKa, LigPrep, MacroModel, Membrane Permeability, P450 SOM Prediction, Phase, Shape Screening, Prime, PrimeX, QikProp, QSite, SiteMap.

    For applications that require dedicated licenses, SBGrid members have access to floating licenses for BioLuminate (10) and PIPER (5).

    For large scale Glide computations contact insilico@sbgrid.org to learn more about options available.

    Application Purpose Tokens Needed
    AutoQSAR automation for Quantitative Structure-Activity Relationships 2
    Canvas cheminformatics analysis 2
    ConfGen small molecule conformation generation 1
    Core Hopping shape screening option 5
    Desmond GPU molecular dynamics simulation 16
    Epik pKa calculation in biological conditions 1
    Field-based QSAR use aligned known-activity ligands to for QSAR 5
    Glide ligand-receptor docking 5-6
    Jaguar ab initio quantum mechanics 2
    Jaguar pKa Jaguar option 3
    LigPrep 2D to 3D conversion program to prepare ligand libraries 1
    MacroModel classical molecular modeling application 2
    Membrane Permeability Physics-based predictions of passive membrane permeability 8
    Phase ligand-based pharmacophore modeling 5
    Shape Screening 3D shape-based similarity screening 1 (CPU) or 8 (GPU)
    Prime protein structure prediction package 8
    PrimeX protein crystal structure refinement 8
    QikProp ADME properties prediction of drug candidates 2
    QSite QM/MM application 4
    SiteMap identification and characterization of active sites 1
    Strike scientific data analysis program 1

  • Installation

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

  • Citation Note

    Schrodinger provides many different software programs. Please cite these individual programs using the citations in AppCiter.

  • Webinars

    Schrodinger Glide with ICCB Library

    Topic: A basic primer for docking and similarity searching against the ICCB-Longwood databases on the SBGrid Goldfinger cluster
    Presenter: Paul Sanschagrin

    SBGrid Host: Jason Key
    Recorded on March 28, 2013

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  2024-3 (21.8 GB)
    OS X INTEL:  2024-3 (14.9 GB)

  • Other Versions

      Linux 64:

      2022-4 (18.6 GB) , 2023-2 (20.1 GB) , 2023-3 (19.6 GB) , 2024-1 (29.2 GB) , 2024-2 (21.3 GB)

    • OS X INTEL:

      2022-4 (12.9 GB) , 2023-2 (13.3 GB) , 2023-3 (13.5 GB) , 2024-1 (13.5 GB) , 2024-2 (14.4 GB)

  • Developers

    Thomas Stewart

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