CSC releases SOMA2 - Drug Design Environment

06.03.2007

CSC releases SOMA2 - Drug Design Environment on March 2007

SOMA2 is a modeling environment for computational drug design and molecular modeling, used via a web browser interface. CSC’s customers can use the service through the Scientist’s interface, which is the www extranet service provided by CSC. Researchers are able to use SOMA2 at the beginning of March.

Problem-solving in a computer-aided drug design usually necessitates combinations of various programs and algorithms. The combining of programs makes it possible to create information for which the capacity of a single program would be inadequate. Usually, however, scientific programs are not primarily designed to be compatible with each other, which forms a bottleneck for scientific research.

The SOMA2 environment developed at CSC is directed to alleviate this technical problem. The SOMA2 environment provides user interfaces for scientific programs, allowing the programs to be linked to form a workflow. Within the computation environment the workflow is run automatically and users can also view their results in the web browser. SOMA2 can be used, for example, for molecular docking simulations, virtual screening of molecules and pharmacological predictions. Though originally SOMA2 was developed for computer-aided drug design, it can be used more widely in molecular modeling. For instance, quantum chemistry applications can be linked as part of the SOMA2 workflow.

The www-based extranet service of SOMA2 provides an intuitive user interface to Unix or Linux application environment. The SOMA2 environment has been developed to be easily extendable and will facilitate the integration of almost any scientific programs. SOMA2 was developed within the Drug2000 program of the Finnish Funding Agency of Technology and Innovation (Tekes).

The SOMA2 interface utilizes also third-party applications. For example, molecular structures are visualized by using ChemAxon’s Marvin software package. Marvin includes several tools to build and visualize molecular structures and being Java-based, Marvin can easily be implemented in www applications, so it is also well suited to the SOMA2 environment. Marvin is licensed at no charge under ChemAxon’s Academic Package program.

Additional information

For additional information, please visit the SOMA2 website

Tapani Kinnunen
+358 9 457 2248
tapani.kinnunen at csc.fi