From owner-chemistry #at# ccl.net Mon May 1 11:36:00 2006 From: "Mark Mackey mark^-^cresset-bmd.com" To: CCL Subject: CCL: FieldTemplater - how to find bound conformations Message-Id: <-31641-060501093507-12492-+D1IAzVPPgWw3z0cvnJZMg(~)server.ccl.net> X-Original-From: "Mark Mackey" 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