FieldAlign 2.1.1

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Date added

September 7, 2009

Developer

Cresset | (more products)

All time downloads

830

License

Free Trial

Platform

Windows

Description of FieldAlign 2.1.1

View and compare molecules from the protein's perspective

FieldAlign is a smart molecular alignment tool for modellers and medicinal chemists. Given a 3D template molecule, it can align other molecules entered in 2D to that template rapidly and in a biologically-relevant manner. The template would commonly be an active molecule (or set of molecules) in its bioactive conformation. The template molecule could be obtained from a FieldTemplater alignment hypothesis, a ligand extracted from the active site of a protein, docking or pharmacophore studies.

FieldAlign is ideal for visual inspection of alignments of actives from different series and identifying shared field features or pharmacophores, providing a qualitative indication of field SAR. FieldAlign is useful at the early stage of library design as small virtual libraries can be aligned to an active template and the chemist can select those scaffolds and monomers which together best match the active field template. FieldAlign can also be used as an aid to lead optimisation: iteratively changing molecules in FieldAlign and observing the alignments and field patterns can provide powerful insights into the direction that your chemistry should go. It is also invaluable for overlaying series of molecules prior to 3D QSAR studies where a good alignment of the molecules is critical for obtaining meaningful models.

Key features

• 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