Tumblr

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 its size, it is not included in our default installation.

  • Usage Notes

    Only available to members in North America and Australia.

    This suite is not included in the default installation due to its size. Please email licensing@sbgrid.org to add the software to your collection.

    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 2019, 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, 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.

    For applications that require dedicated licenses, SBGrid members have access to floating licenses for BioLuminate (10) and PIPER (5). We also have 5 seated licenses for the Protein-Ligand Database. For large scale Glide computations we 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 in AppCiter.

  • Webinars

    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:  2019-3
    OS X INTEL:  2019-3

  • Other Available Versions

      Linux 64:

      2019-2, 2019-1
    • OS X INTEL:

      2019-2, 2019-1
Scroll