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Supported Applications

Schrodinger

  • Description

    a suite of tools for drug discovery.

  • 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 for an additional fee as an add-on option. Please email insilico@sbgrid.org if you wish to add this title to your collection.

    *​Please note that FEP+​ is not included in our Schrodinger license and we do not have plans to add th​is tool​ at this time.

    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

  • 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

  • License notes

    Restriction: shared tokens available to non-profit academic labs in North America and Australia as an add-on option

  • Citation Note

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

  • Webinars

    Schrodinger Phenix/OPLS and GlideEM

    SBGrid webinars are hosted with partial support from the NIH R25 Continuing Education for Structural Biology Mentors #GM151273, in collaboration with Co-PI Jamaine Davis of Meharry Medical College.

    Topic: Phenix/OPLS and GlideEM: Enabling cryoEM structures for drug discovery with the Schrodinger Suite

    Presenter: João Rodrigues, Ph.D. Principal Scientist, Schrödinger, Inc.

    Host: Pete Meyer
    Recorded on February 11, 2025

    For more information on Schrodinger:
    https://sbgrid.org/software/titles/schrodinger
    https://www.schrodinger.com/platform/

    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:  2025-1 (21.4 GB)
    OS X INTEL:  2025-1 (15.0 GB)

  • Other Versions

      Linux 64:

      2024-2 (21.3 GB) , 2024-3 (21.9 GB) , 2024-4 (21.0 GB)

    • OS X INTEL:

      2024-2 (14.4 GB) , 2024-3 (14.9 GB) , 2024-4 (14.4 GB)

  • Developers

    Thomas Stewart

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