“Our goal is to optimize the efficiency and effectiveness of the drug design and discovery processes,” said Dr. Brian Masek, SYBYL-X product manager and lead scientist at Certara “Clients asked us to improve SYBYL-X job control, and make our QSAR technology more easily available for inclusion in external workflows. We are confident they will be pleased with the results.”

SYBYL-X 2.1 features a new Job Control System, which replaces Netbatch, and provides a consistent interface across the entire tool suite. This change allows jobs to be submitted remotely from Windows®, Linux®, or Mac® to any Linux system where SYBYL-X is installed. Compatible with popular job queuing systems like Oracle® Grid Engine, LSF®, and Torque®, the Job Control System also provides improved multi-processor support for key applications such as Surflex-Sim®, Surflex-Dock®, Topomer Search™, and UNITY®.

In addition, a Python® Toolkit for 3D-QSAR makes QSAR functionality accessible outside of SYBYL-X as standalone Python scripts. Results from Python jobs can now be read into SYBYL-X using a new readXML expression generator.

SYBYL-X 2.1 also includes updates to the Molecular Data Explorer, Surflex-Dock, CScore™, Protein Viewer, and the QSAR Project Manager.

Furthermore, Certara has developed a novel business model that enables its clients to take advantage of the efficiencies gained by distributed computing in a cost-effective manner. Certara offers Distributed Computing Site licenses that permit Surflex-Sim, Surflex-Dock, Topomer Search, and UNITY to be installed on an unlimited number of computers and hardware platforms, including clouds, at a particular site, thus providing unlimited use of the tool for all the scientists working there.