Receptor Screening - now using Pharmacophore Keys

Chemical Design announces a unique enhancement to our innovative receptor
screening in Chem-X, used for rapid compound selection. Pharmacophore keys
have been introduced to store the pharmacophores generated from the target
protein receptor. This convenient representation of the binding site in
terms of required molecular interactions can be used directly as a search
query for 3D database mining. The result is fast selection of molecules
which fit the receptor the molecules most likely to bind and therefore the
set to test first for activity.

Chem-X's pioneering use of pharmacophores to describe the minimum
requirements for activity is proven for successful lead generation using
3D database searching. The extension to using pharmacophore keys to
represent all pharmacophores able to bind to a particular receptor
provides efficient selection of molecules to test which exhibit at least
one pharmacophore present in the key. 

Chem-X receptor screening is currently the only available means of rapidly
selecting compounds from large corporate or commercial 3D databases based
on their ability to dock in a receptor site. Starting from an approximate
definition of the binding region, Chem-X generates complementary binding
centers in the receptor cavity corresponding to interaction centers on
inhibitors, e.g. acid-base or hydrogen bonding interactions. The list of
pharmacophores which might bind or the composite pharmacophore key is then
produced. Pharmacophore scoring reflects the overall strength of the
interactions and their positions within the cavity. 

For compound selection, Chem-X searches a 3D database for all possible
pharmacophores from the receptor site, represented by the pharmacophore
key, in a single operation. A variety of databases can be used for
searching - those containing in-house compounds created traditionally or
as combinatorial libraries, or else commercially available chemicals. 

In addition to their use for database mining, a receptor pharmacophore key
also provides a measure of the diversity of the receptor site and can be
used to produce a focused library containing structures with
pharmacophores in common with the pharmacophore key. 

For further information, please contact Chemical Design at (201) 529-3323,
Fax: (201) 529-2443, or e-mail: CHEMX@applelink.apple.com. 

Chemical Design Inc. 
200 Route 17 South, Suite 120
Mahwah, NJ 07430
 
 =========================================================
 From the 'New Product News' Electronic News Service on...
 AOL (Keyword = New Products) and Delphi (GO COMP PROD)
 =========================================================
 This information was processed from data provided by the
 company/author mentioned. For additional details, please
 contact them directly at the address/phone# indicated.
 Trademarks are the property of their respective owners!
 =========================================================
 All submissions for this service should be addressed to:
 BAKER ENTERPRISES,  20 Ferro Dr,  Sewell, NJ  08080  USA
 Email:   rbakerpc@aol.com   --or--   rbakerpc@delphi.com
 =========================================================
