Subject: Re: CCL:software for lead optimisation?

From: Andras.Borosy..at..givaudan.com
Date: Wed, 25 Feb 2004 15:15:52 +0100

Dear Monika,,

I wonder that you found free software for such a task. However either 
Leapfrog of Tripos or Sprout 
(http://www.simbiosys.ca/products/sprout_sheet.html) of Simbiosys or Jchem 
(http://www.jchem.com/index.html) must not be expensive for academic 
users.

Best wishes,

Andras Borosy
PhD Computational Chemist
Givaudan Schweiz AG
Fragrance Research
Ueberlandstr. 138
8600 D|bendorf
Switzerland
tel: + 41-1-8242164
fax: +41-1-8242926
e-mail: andras.borosy..at..givaudan.com

Monika Rella <bmbmre..at..bmb.leeds.ac.uk>
Sent by: "Computational Chemistry List" <chemistry-request..at..ccl.net>
13.02.2004 18:23

        To:     <chemistry..at..ccl.net>
        cc: 
        Subject:        CCL:software for lead optimisation?

Hello CCLers!

Can anyone please advise me about free software for lead optimisation? I'm 

thinking about a tool like LUDI or Sybyl's RACHEL module that performs 
"automated combinatorial optimization of lead compounds by systematically 
derivatizing user-defined sites on the ligand". Any suggestions wellcome!

Regards,

Monika
-- 
******************************************************************************************
Monika Rella
PhD Bioinformatics Research Student
School of Biochemistry and Molecular Biology
University of Leeds, LS2 9JT, UK
E-mail: bmbmre..at..bmb.leeds.ac.uk
Tel: +44 (0) 113 343 4447
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