CCL: Flexible small molecule alignment software

[Michel Petitjean <petitjean.chiral#,#gmail.com>]

Hi,

Please have a look at my softwares/freewares web page (URL below):

* To align rigid conformers of the same molecule, look at ARMS and POSE.

* To align rigid conformers of different molecules, look at CSR.

* To align non rigid conformers, select "representative" conformers of the molecule then do a rigid alignment.

* To select "representative" conformers of a molecule, generate an excess of conformers with some conformer generator (e.g. Frog2 or else) then extract the "representative" ones with DIVCF.

Happy New Year !

Michel.

Michel Petitjean
MTi, INSERM UMR-S 973, University Paris 7,
35 rue Helene Brion, 75205 Paris Cedex 13, France.
Phone: +331 5727 8434; Fax: +331 5727 8372
E-mail: petitjean.chiral(~)gmail.com (preferred),
        michel.petitjean(~)univ-paris-diderot.fr
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html

2014/1/3 Wang Jian jian.wang^-^inbox.com <owner-chemistry(~)ccl.net>

Sent to CCL by: Wang Jian [jian.wang_._inbox.com]

Hi, happy new year!

Can anyone recommend some free software for conformation analysis and flexible alignment of ligands onto a bioactive conformation of reference (or template) molecule?

I have some information such as ChemAxon, FieldAlign, etc. And I want to find more. 

Thanks in advance!

Jian