Subject: CCL: Announcement: SPROUT 4.1 - program for de-novo design

From: Aniko Simon <[email-masked]>
Date: Mon, 12 Aug 2002 10:49:24 -0400

SPROUT  4.1 Announcement
-------------------------------------
SimBioSys Inc. is pleased to announce the release of  SPROUT version 4.1.
This version provides new, specific library to quickly generate peptides only.
The use of this library is optional, i.e. the program can be still used with the
standard library to generate a wide variety of small molecule drug candidates.
Validation examples are included in the manual of the software package.

SPROUT is an effective tool for the design of drug-like, biologically
active molecules. It is an interactive system that can assist in
several stages of the structure-based rational drug design process.
It is used in the major pharmaceutical research centers around the world.

The system is modularized and offers automatic methods for solving a
number of problems in drug design. Powerfully, the user maintains
control and is able to guide and modify each module for maximum
versatility.  SPROUT is the only de-novo ligand design tool guaranteed
to find all solutions within the constraints defined by the input
parameters.

FUNCTIONS:
* Detection of potential binding pockets.
* Identification of favourable interaction regions for various forces,
    including:  hydrogen bonding, hydrophobic, metal ion and
    covalent bonding interactions.
* Docking of functional groups to the target sites.
* Building novel chemical structures by fragment joining to fulfill the
    chemical and steric constraints of the binding site.
* Scoring, sorting and clustering of the results.

For further information please visit our website http://www.simbiosys.ca/

--
Aniko Simon Ph.D.
t: (416) 741 4263
e: [email-masked]
w: http://www.simbiosys.ca/