Subject: SEAL

From: Inge Muszynski <[email-masked]>
Date: Mon, 16 Dec 1996 16:08:45 +0100 (MEZ)

Dear CCL's,

I recently asked to get some information on the program SEAL. Here is a 
short summary of the answers I received.

SEAL stands for "steric and electrostatic alignment". It is used to 
automatically align one molecule to another while maximizing the 
similarity in steric and electrostatic fields. Such an alignment can be 
used for pharmacophore development, ligand docking, CoMFA-analyses.... 
SEAL is a Fortran program (QCPE#634_sgrw) that can be ordered directly from 
the QCPE ([email-masked].).

Furthermore some references:

Ref.:  Kearsley, S.K.; Smith, G.M.: "An alternative method for 
the alignment of molecular structures maximizing electrostatic overlap"
Tetrahedron Computer Methodology 1990; 3; (p. 615-633)	

For Sybyl-users, a SPL script that calls SEAL form SYBYL is available in 
the WWW: http://www.tripos.com/services/spl_archive/seal.spl 

A GA programm called PADRE doing the same sort of alignment is available 
>from the CCL archives.

Thank you to everybody who has sent me a mail.

Regards 
          Inge Muszynski

Inge Muszynski
Pharmazeutisches Institut
Auf der Morgenstelle 8
71126 Tuebingen             
Tel.: 07071/ 2975278
Fax: 07071/ 292470