CCL: FieldTemplater - how to find bound conformations

 Sent to CCL by: "Mark  Mackey" [mark(a)]
 Cresset BioMolecular Discovery Ltd announces that its FieldTemplater
 software is now available to download from its web-site for a free one
 month evaluation. FieldTemplater is a highly advanced pharmacophore and
 bound conformation hypothesis generator: given three or more active
 molecules FieldTemplater can with high probability deduce not only the
 bound conformation of those molecules but also the relative alignment.
 No protein information is required, so FieldTemplater is especially
 useful for situations when such data is not available (e.g. for GPCR and
 ion channel ligands).
 FieldTemplater works by comparing the molecular electrostatic and steric
 fields of a set of conformationally explored molecules and identifies
 conformations of molecules that have the same field pattern.  Since the
 field pattern is a distillate of the important binding information,
 these overlays represent potential binding conformation hypotheses.  The
 results can be used to compare SAR across series and guide lead
 optimization.  Full documentation with case studies is provided.
 FieldTemplater requires a set of conformationally explored molecules as
 input and outputs an ordered list of binding overlay hypotheses. XedeX,
 our conformational explorer is also available to download free from our
 web site, so you can generate a diverse set of conformers suitable for
 input to FieldTemplater.
 For more information on Cresset's Field descriptors, see:
 Molecular Field Extrema as Descriptors of Biological Activity:
 Definition and Validation
 Tim Cheeseright, Mark Mackey, Sally Rose, and Andy Vinter
 J. Chem. Inf. Model.; vol 46(2), pp665-676, 2006
 Both FieldTemplater and XedeX run on the linux operating system. The
 software will be made available to qualifying academics at a discounted
 rate. Further details can be found on our web site, and the FieldTemplater
 evaluation can be
 found at .
 Dr Mark Mackey
 Cresset BioMolecular Discovery