MOE™: Molecular Operating Environment

Methods Development and Deployment

MOE is a comprehensive drug discovery software platform that integrates visualization, molecular modeling, protein and antibody modeling, cheminformatics and (HTS)QSAR, pharmacophore modeling, fragment and structure-based design.  The SVL source code for the applications is provided with MOE which allows for a highly flexible system that can be customized and integrated with external programs, databases and web browsers.  With MOE, modelers, application developers, medicinal chemists, biologists and occasional users can benefit from sharing the same software system.

The MOE run-time environment has been ported to a wide variety of computer platforms including Intel/AMD computers running Microsoft Windows™ or Linux as well as Apple Macintosh.  MOE has the same "look and feel" on any platform.

MOE - Methods Development and Deployment SVL is the built-in command, scripting and application development language of MOE. It is a "chemistry aware" computer programming language with over 1,000 specific functions for analyzing and manipulating chemical structures and related molecular objects.  SVL is a concise, high-level language whose programs are typically 10 times smaller than their equivalent when compared to C or Fortran. SVL source code is compiled to a "byte code" representation, which is then executed by the base run-time environment making SVL programs inherently portable across different computer hardware and operating systems.

MOE/web is an HTTP and SOAP environment to provide web services for large scale deployment of MOE functionality to occasional users via a web browser interface or pipeline workflow systems.  The extensible framework allows for new or existing SVL applications to be incorporated into MOE/web.  Web Services Description Language (WSDL) documents are automatically generated for integration with third party software.  MOE/web comes with pre-loaded applications such as Antibody Modeling, Small Molecule Properties, SAReport, SD Filter, and Structure Factor Check.

KNIME is a cross-platform open source data analytics platform where workflows are assembled by connecting nodes in a graphical user interface.  CCG has created over 150 nodes to deliver MOE functionality with nodes for input/output, pharmacophore modeling, cheminformatics and QSAR, bioinformatics and protein modeling, simulations, structure-based drug design, and ligand-based drug design as well as renderers and reporting tools.  CCG also offers Node Development Kit to create nodes for existing and new SVL applications and integrate them into KNIME.

MOE/batch is an adaptation of the MOE run-time environment without a graphical interface intended for server or background calculations.  A standard part of MOE is the MOE/smp distributed computing technology.  With MOE/smp, multiple cooperating computers or a single multi-core computer can be used to perform parallel calculations.  The MOE/smp programming model in SVL makes it easy to parallelize SVL applications.  MOE/smp is compatible with LSF and other management systems.

MOE/java is the built-in technology of MOE to run Java applications and for corporate database and intranet connectivity.  An extensible driver system makes it easy to run Java applications in MOE or to write bridge software to web services or workflow environments.  MOE can access data or files from the Internet/Intranet servers via standard protocols (HTTP/FTP) and access third party database servers such as Oracle or MySQL.