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
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.
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
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
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.