Schrodinger

General Information

Short Description: Software from Schrodinger, Inc that is available to use on the Scorpio Linux cluster. We have a license that permits the use of the following schrodinger software: Prime, CombiGlide, Glide, Phase, Liaison, Qsite, MacroModel, ConfGen, Jaguar,  QikProp, LigPrep, Epik, Strike, and SiteMap.

Category: Computational Chemistry

Installation Information

Version:   Suite 2011    Version Date:  Spring 2011

Technical support:  Please contact researchservices@bc.edu

Terms of Use:  

License Information

20 interchangeable tokens that permit the use of any of the schrodinger products.  The following list contains the software from schrodinger that is installed with the number of tokens required. We can use any combination of these at any given time until 20 tokens are in use. 

• Glide (5): ligand-receptor docking
• Prime (8): protein structure prediction package
• Phase (5): ligand-based pharmacophore modeling
• CombiGlide (7): for combinatorial library design
• QikProp (2): ADME properties prediction of drug candidates
• Liaison (4): binding affinity calculations  
• Epik (1): pKa calculation in biological conditions
• SiteMap (1): identification and characterization of active sites
• LigPrep (1): a 2D to 3D conversion program to prepare ligand libraries
• Jaguar (3): ab initio quantum mechanics application
• MacroModel (3): classical molecular modeling application
• QSite (4): QM/MM application
• Strike (1): scientific data analysis program

 Type of License:  Network

Installed Sites: Linux Cluster and Chemistry Linux systems.

Installed Platforms: Linux

Vendor/Developer:  Schrodinger,LLC

Vendor Website:  www.schrodinger.com

Documentation

 Documentation is available from Schroedinger.  Researchers at Boston College may request a logon account at Schroedinger to get access to the documentation.  Go to www.schrodinger.com, click on "Log On" at the top right, then click on ""Request a Logon Account".