fieldalign

Understand and optimize the activity of your compounds

What is FieldAlign?

Understand and optimize the activity of your compounds

FieldAlign gives you a detailed understanding of the observed activity, ADME and physicochemical properties of your molecules, and provides you with knowledge you can use to fine-tune specific properties into your leads.

FieldAlign is a powerful design and 3D Structure Activity Relationship (SAR) tool for Computational and Medicinal Chemists that shows where active compounds are similar and how they differ. Given the 3D structure of an active molecule and a series of 2D compounds (pasted or imported from your favorite drawing package), FieldAlign will compare the molecules’ Fields to generate the best 3D alignment for your compounds. FieldAlign enables Computational Chemists to:

  • Increase their understanding of where and how their lead molecules bind to their protein targets
  • Perfect the design of new lead compounds, exploring a range of lead optimization ideas
  • Prioritize syntheses and reduce time by avoiding making dead-end or uninformative compounds
  • Optimize the design of a focused library for synthesis or initial screening
  • Screen small libraries of compounds looking for a backup series with more structural diversity

Every alignment is scored and ranked so you can see the highest scoring compounds with the most similar activity and properties at the top of the list. These can also be viewed in 3D alongside your target active molecule allowing you to gain full understanding of how your molecules interact with the protein.

FieldAlign is available as software or via consultancy services. Please Talk to George for more details

 

The Field based chemistry revolution

Field based chemistry

Changing the way we think and work with small molecules

Above left: 2D structures of structurally diverse bioisosteres both active at PDE-3, cAMP (the natural substrate) and SKF93741, a PDE-3 inhibitor

Above right: The Field patterns of the compounds reveal that they are biologically identical and share the same activity

Experience the advantage of Field based chemistry!

FieldAlign applied to CCK-2, click for high resolution image

Above left: CCK-2 template derived from 3 structurally diverse ligands

Above right: Graph showing tight correlation between Field similarity value and CCK-2 activity for 7 other diverse molecules with a range of activities