SAR Interpretation Tool explains key activity insights.
October 11, 2013 -
Available for Forge and Torch structure activity relationship tools, Activity Miner identifies key 3D structural and electrostatic changes impacting biological activity. Program employs science to calculate and compare structural and activity differences between each pair of molecules in dataset. Intuitive visualization tools help users understand why specific change resulted in improved activity, and also when apparently large change in chemistry results in very small change in activity.
|Original Press Release |
Cresset Group Ltd
Welwyn Garden City, , AL7 3AX
Cresset's New Activity Miner for Lead Optimization Highlights and Explains Key Activity Insights
Cambridge, UK – Cresset announces the release of the Activity Miner module for Torch and Forge. Activity Miner is a new intuitive SAR interpretation tool that identifies the key 3D structural and electrostatic changes impacting biological activity.
Activity Miner employs new science to calculate and compare the structural and activity differences between each pair of molecules in a dataset. The intuitive visualization tools make it easy to understand why a specific change resulted in improved activity, and also to understand those cases where an apparently large change in chemistry results in a very small change in activity.
“The optimization path of a compound through a design cycle is usually stepwise. Small structural changes usually result in small activity changes. The exceptions, when a small change of structure or electrostatics results in a large change in activity, are known as activity cliffs,” explains Dr Robert Scoffin, CEO of Cresset.
“Not only does Activity Miner locate these activity cliffs, it also helps researchers understand their causes. Previous approaches such as matched molecular pairs (MMP) analysis have relied solely upon 2D structural differences. Although this can explain many situations, it will miss others. Activity Miner uses 3D shape and electrostatic information, as well as 2D structural information, so researchers can get to the root causes of activity changes.”
Activity Miner is available as a module in Cresset’s Torch and Forge software suites.
Cresset develops software for calculating and comparing the molecular field characteristics of chemical compounds. Cresset also offers consultancy services which enable companies to outsource computational chemistry work to achieve high value, on-demand expertise, particularly in the areas of library design, virtual screening, scaffold hopping, lead optimization and patent analysis.
Cresset’s 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. This field technology provides 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 100 projects for major pharmaceutical and biotechnology companies. www.cresset-group.com