MOLECULAR MODELLING

Activity Miner module

3 October 2013

Cresset

Cresset has announced that Activity Miner, a new intuitive SAR interpretation tool that identifies the key 3D structural and electrostatic changes impacting biological activity, is available as a module in its Torch and Forge software suites. Activity Miner employs new science to calculate and compare the structural and activity differences between each pair of molecules in a dataset. The intuitive visualisation 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 optimisation 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,’ explained 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.’

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