FieldAlign v2.0.1 – 8.38 MB

FieldAlign™ is a smart molecular alignment tool for modellers and chemists. Given a template , 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 (or set of molecules) in its bioactive conformation. The template could be obtained from a FieldTemplater™ alignment hypothesis, a ligand extracted from the active site of a protein, docking or pharmacophore studies.

FieldAlign v2.0.1

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 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.

FieldAlign™ is available as a Linux or Windows GUI program. A Linux command line version is also available which can be readily customized by expert users.

NEW FieldAlign v2.0 has been released! New features include
* Added the ability to add Field Constraints to any field point – force aligments to match specific field points!
* Added access to advanced options in the process dialog – change details of the conformation generation and alignment processes for optimum results
* Added the ability to save calculation settings for future use
* Added copy and paste from ChemDraw/ISISDraw
* Added import of conformation populations – align to your own sets of conformations
* Added the ability to log the calculation steps taken on each molecule and to view the log
* Added the ability to control the shape weighting in the scoring function
* Increased the number of database molecules that can be read into a single project to 500 (from 200)


Download: (Size: 8.38 MB)