Cloud-Enabled Software generates molecular comparisons.
December 16, 2010 -
Deployed as traditional desktop application or as command-line application distributed onto large computing servers, FieldAlign V3.0 molecular design and 3D Structure Activity Relationship tool generates biologically relevant molecular comparisons, which can be used to find root causes of activity or inactivity. Molecule table enables filtering and sorting of lead molecules, using imported data or standard physical properties, such as wcLogP, TPSA, or Rule of Five violations.
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|Original Press release |
Cresset Group Ltd
Welwyn Garden City, , AL7 3AX
Cresset Introduces Newest Cloud Computing Enabled Application with FieldAlign V3.0
Welwyn Garden City - Cresset today announced that it has released a major new version of its FieldAlign package. FieldAlign V3.0 is the latest in Cresset's new generation of "cloud enabled" applications, which support parallel, distributed computing by default. It can be deployed both as a traditional desktop application and as a command-line application distributed onto large computing servers. FieldAlign V3.0 also introduces native support for the Mac for the first time.
FieldAlign is a powerful molecular design and 3D Structure Activity Relationship (SAR) tool which generates biologically relevant molecular comparisons, which can be used to find the root causes of activity or inactivity. FieldAlign helps chemists to gain detailed understanding of the SAR of their lead molecules and to use this to design the best next synthesis.
FieldAlign V3.0 introduces a range of user features that improve productivity and customisability. Its command line interface supports scripting and workflow systems, and is now available on Windows, Linux and Mac platforms. It incorporates a new molecule table enabling filtering and sorting of lead molecules, using imported data or standard physical properties, such as wcLogP, TPSA, Rule of Five violations. The new molecule editor enables rapid design iterations, while the multi-processor support facilitates faster run times on modern computers. With the option to expand computational power by distributing remote FieldEngines and its enhanced integration with other chemistry applications, more flexible licensing options provide advanced user flexibility.
"FieldAlign V3.0 is now much simpler to deploy throughout a company and easier to use. This gives medicinal chemists access to an intuitive and powerful tool that enables them to accurately evaluate the effect of small design changes before synthesis", said Tim Cheeseright, Products Director at Cresset.
For further information, please visit www.cresset-group.com
About Cresset Group Ltd
Cresset develops software for calculating and comparing the molecular Field characteristics of chemical compounds. Field technology uses the surface properties of molecules to evaluate their activities and properties, rather than relying on 2D structure similarity, which enables Cresset's users to find more interesting, novel and relevant results than other methods. Cresset's Fields provide a smarter, structure independent way of hit-finding, lead switching and lead optimization in drug discovery and other chemistry-based research projects. Cresset's Field technologies have been successfully applied to a very wide range of target classes, with and without structural information, on over 80 projects for major pharmaceutical and biotechnology companies. www.cresset-group.com
FieldAlign gives a detailed understanding of the observed activity, ADME and physicochemical properties of active molecules, and provides insights that can be used to fine-tune specific properties into a lead series. Given the 3D structure of an active molecule and a series of 2D compounds, FieldAlign will compare the molecules' Fields to generate the best 3D alignment for the compounds. FieldAlign enables chemists to:
o Increase their understanding of where and how their lead molecules bind to their protein targets
o Perfect the design of new lead compounds, exploring a range of lead optimization ideas
o Prioritize syntheses and reduce time by avoiding making dead-end or uninformative compounds
o Optimize the design of a focused library for synthesis or initial screening
o Screen small libraries of compounds looking for a backup series with more structural diversity