3D SAR Interpretation

Cresset’s Activity Miner module helps researchers optimize their leads by identifying the key 3D structural and electrostatic changes that impact molecular activity. It 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. The module uses the company’s molecular fields so that 3D electrostatic and shape similarities can be analyzed 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.