Certara, a leading provider of software and scientific consulting services to improve productivity and decision-making from drug discovery through drug development, has released the new version 2.1 of its SYBYL-X molecular modeling and simulation suite. SYBYL-X is a comprehensive suite of computer-aided design tools developed to expedite drug design and other molecular discovery projects, from high throughput screening to late lead optimization.
“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.