MOLECULAR MODELLING

FieldAlign V3.0

FieldAlign V3.0 - Cresset

14 December 2010

Cresset

Cresset has released a new version of its FieldAlign package. FieldAlign V3.0 is the latest of the company’s new generation of ‘cloud enabled’ applications, which support parallel, distributed computing by default. A molecular design and 3D Structure Activity Relationship (SAR) tool that generates biologically-relevant molecular comparisons, it can be used to find the root causes of activity or inactivity and helps chemists gain detailed understanding of the SAR of their lead molecules, and to use this to design the best next synthesis.

FieldAlign V3.0 can be deployed both as a traditional desktop application and command-line application distributed onto large computing servers. Its command-line interface supports scripting and workflow systems, and is available on Windows, Linux and Mac platforms. The incorporation of a new molecule table enabling filtering and sorting of lead molecules, using imported data or standard physical properties such as wcLogP, TPSA, and Rule of Five violations, allows rapid design iterations, while the multi-processor support facilitates faster run times on modern computers. In addition to enhanced integration with other chemistry applications, there is also the option to expand computational power by distributing remote FieldEngines.

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