MOLECULAR MODELLING

Activity Miner

3 July 2013

Cresset

Cresset has released a new Activity Miner module. The company says the product helps researchers optimise their leads by identifying the key 3D structural and electrostatic changes that impact molecular activity.

Activity Miner explores the structure activity landscape of a set of molecules. For each pair of molecules, the difference between them in electrostatics, shape and structure is compared to the difference in activity.

A small change in structure or electrostatics that results in a large change in activity is known as an activity cliff. Conversely, large structural changes resulting in little or no change in activity indicate bioisosteres. In each case, the comparison indicates an area of interest that merits further research.

Activity Miner uses Cresset’s molecular fields so that 3D electrostatic and shape similarities can be analysed, as well as 2D structural activity. This makes it meaningful to compare pairs of structurally diverse compounds and gives a more realistic insight into activity relationships.

'Based on internal validation experiments, we believe Activity Miner is a powerful tool for guiding lead optimisation and mining the SAR to rapidly generate new and more active structures for experimental evaluation,' said Mark Mackey, Cresset’s CSO.  

'Activity Miner’s intuitive visualisation makes it easy to identify interesting areas of a dataset. The relationships between molecules can be displayed as a colour-coded disparity matrix, a table view, a cluster view or the innovative activity view.'

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