CCL: FieldTemplater - how to find bound conformations
- From: "Mark Mackey" <mark],[cresset-bmd.com>
- Subject: CCL: FieldTemplater - how to find bound conformations
- Date: Mon, 1 May 2006 09:35:03 -0400
Sent to CCL by: "Mark Mackey" [mark(a)cresset-bmd.com]
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
http://www.cresset-bmd.com/, and the FieldTemplater
evaluation can be
found at
http://www.cresset-bmd.com/fieldtemplater_demo.html .
--
Dr Mark Mackey
Cresset BioMolecular Discovery