FieldAlign
enhance the design of your compounds
For a free evaluation simply talk to George
+44 1707 356 120
New features in the latest release of FieldAlign
The latest version of FieldAlign offers increased accuracy, higher information content and better integration. Highlights include:
- Load or Paste reference structures as 2D drawings.
- Use protein information to guide the alignments
- Add a solvent surface to the protein to enable visualisation of alignments in the protein active site
- View the full field around single or multiple ligands as a surface
- View the reference molecule separately to database molecules
- Export alignments to Spotfire or ChemDraw for Excel using csv and SMILES
Why not take a look at the latest webclip showing the new features or take a quick look at some of the existing features.
FieldAlign enables you to view and compare molecules from the protein's perspective. Using FieldAlign you
- Gain new insights into activity
- Improve decision making through understanding of Structure Activity Relationships
- Perfect the design of new molecules
- Increase diversity of synthetic targets
- Reduce time with dead end compounds
FieldAlign has been designed to be used by
- Research Managers
- Medicinal Chemists
- Synthetic Chemists
- Computational Chemists
It's easy to use yet powerful interface allows even the most naive users to quickly generate meaningful and relevant results. Experienced users enjoy the ability to tailor experiments to their own requirements and save these settings for future use.
To use FieldAlign:
- Supply a reference molecule. This could be
- A ligand from a ligand-protein crystal structure or docking experiment
- A FieldTemplater solution
- An active pasted from ChemDraw or ISISDraw
- Supply some molecules to be aligned, e.g. draw them in ChemDraw, select all, copy, paste into FieldAlign
- Press "Go"
- Visually inspect the result, choosing the alignments that you like as "Favourites"
Results are just as easy to interpret as to generate. Every alignment is scored and the molecules that you submit are sorted to put the best scoring examples at the top. Every alignment and score can be viewed in 3D allowing you to gain full understanding of how your molecules look to the protein. Marking alignments as "Favourites" allows you to inspect them side by side or overlaid, in structure space or using Cresset's proprietary molecular Field technology. Using this simple technique provides
- increased understanding of your SAR as seen by the protein
- the crucial information that separates good compounds from bad
- the ability to design new actives quickly and easily comparing them against you existing knowledge
- focused library designs that hone your understanding
- screening of up to 500 compounds looking for a backup series
FieldAlign helps you in Hit to Lead, Lead Optimisation, Backup Series Identification, and Library Design. It is currently in daily use by medicinal and computational chemists at major pharmaceutical companies.
Core capabilities include
- Force alignments to match a specific field point using "Field Constraints"
- Use preset calculation settings or define your own
- Use a protein active site as an excluded volume around your reference molecule.
- Copy and paste from molecules ChemDraw/ISISDraw
- Import your own conformation populations or populate them on the fly using the built in XedeX
- View results side by side or overlaid
- Interrogate the full field around ligands by using MEP surfaces
- Full log of each calculation step available for each molecule
- Control the shape weighting in the scoring function - use pure fields, pure shape or a mixture
- Align up to 500 molecules in a single project
FieldAlign is available as an application for Linux or Windows.
Using FieldAlign, you will gain the insight that you need to drive forward your drug discovery project. Interested? Talk to George about a free evaluation or view some of our webclips
+44(0)1707 356120