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SBGridTV

Supported Applications

Schrodinger

  • Description

    a suite of tools for small molecule drug discovery. The Schrodinger Suite runs on Linux and Mac workstations, but due to it’s size, it is not included in our default installation. To add Schrördinger to your installation, please email bugs@sbgrid.org.

    Use of the Schrodinger Molecular Modeling Suite through SBGrid is limited to nonprofit groups located in the North America and Australia. Limited access is automatically included for this subset of users. Extended access is available for an additional fee.

  • Usage Notes

    SBGrid makes the full Schrödinger Small-Molecule Drug Discovery Suite 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.

    Members can easily access Schrödinger software through an SBGrid-hosted license server. The current SBGrid license, due to expire in June 2018, 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 AutoQSAR, Canvas, CombiGlide, ConfGen, Core Hopping, Desmond, Desmond GPU,Epik, Field-based QSAR, Glide, Jaguar, Jaguar pKa, LigPrep,MacroModel, Phase, Shape Screening, Prime, PrimeX, QikProp, QSite, SiteMap, Strike, XP Visualizer, KNIME,OPLS3, and Force Field Builder

    For applications that require dedicated licenses, SBGrid members have access to floating licenses for BioLuminate (10) and PIPER (5). We also have 15 seated licenses for the Protein-Ligand Database. For large scale Glide computations we also have 40 Glide/XP Visualizer dedicated licenses, which members can reserve in advance by emailing bugs@sbgrid.org.

    Application Purpose Tokens Needed
    Canvas cheminformatics analysis 1
    CombiGlide combinatorial library design 7
    Epik pKa calculation in biological conditions 1
    Glide ligand-receptor docking 5-6
    Induced-Fit Docking ligand-receptor docking with target dynamics 8
    Jaguar ab initio quantum mechanics 2
    Liaison binding affinity calculations 4
    LigPrep 2D to 3D conversion program to prepare ligand libraries 1
    MacroModel classical molecular modeling application 1
    Phase ligand-based pharmacophore modeling 5
    Prime protein structure prediction package 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
  • Citation Note

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

  • Tales

    Fahrvergnügen

    Fahrvergnügen

    Schrödinger, a little like a German car, has good looks and power under the hood. The 3D exterior is powered by Maestro, the primary molecular visualization interface in the Schrödinger Suite that integrates all of the other computational tools. It even supports 3D monitors and glasses that embed the user in a 3D viewing experience.

    Overkill? Not so, says Woody Sherman, VP of application science at Schrödinger. Aha moments come when scientists view structures in these 3D renderings. “The most important moments come from combining graphics with calculations,” he says. “We gain intuition from looking at a structure, but the calculations shed light on the underlying physics. What's the balance between entropy and enthalpy? What hydrogen bonds are important? The calculations tell us how the physics is ...

    Read More.
  • Webinars

    "Recent Enhancements and Scientific Advancements in the Schrödinger Suite"
    Presenter: Woody Sherman, Schrödinger Vice President of Applications Science.
    SBGrid Host: Piotr Sliz
    Recorded on: June 12, 2012

    Schrödinger website: http://www.schrodinger.com

    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:  2017-2
    OS X INTEL:  2017-2

  • Other Available Versions

      Linux 32:

      2012-2
    • Linux 64:

      2017-1, 2016-4
    • OS X INTEL:

      2017-1, 2016-4
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