MOLECULAR MODELLING

SYBYL-X 2.1

16 August 2013

Certara

Certara has released version 2.1 of its SYBYL-X molecular modelling 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 optimisation.

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.

Existing SYBYL-X customers can download this new version of SYBYL-X by logging onto their profile at www.tripos.com and clicking on ‘downloads’ on the main page.

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