Subject: CCL:Re: How to calculate the molecular similarity

From: [email-masked]
Date: Thu, 27 Mar 2003 09:38:40 +0100

To: CCL <[email-masked]>
Subject: CCL:Re: How to calculate the molecular similarity

CSR, which is based on a geometric method, is downloadable from:
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#CSR
It performs a 3D alignment and extracts the common 3D motif.

Michel Petitjean,                     Email: [email-masked]
ITODYS (CNRS, UMR 7086)                      [email-masked]
1 rue Guy de la Brosse                Phone: +33 (0)1 44 27 48 57
75005 Paris, France.                  FAX  : +33 (0)1 44 27 68 14
http://petitjeanmichel.free.fr/itoweb.petitjean.html

>Dear cclers,
>
>Can someone here like to recommend me some methods to
>calculate the molecular quantum similarity, and to
>give me some suggestions on the molecular alignment of
>two or more molecules?
>
>Thank you very much in advance!
>
>Sincerely yours,
>Jinsong Zhao

---

From: Patrick Bultinck <[email-masked]>
Date: Thu, 27 Mar 2003 11:31:44 +0100

Dear,

I would suggest you check the literature by Prof. Dr. Ramon Carbó-Dorca and
my recent contributions in that field. Most commonly, the quantum
similarity is calculated via : integral(rho_A(r).rho_B(r) dr), where rho_A
is the electron density of molecule A smeared out over space. You could
check the literature by Prof. Carbó-Dorca of the university of Girona. I
could give a rather complete list.

If interested, you can contact me directly (it seems this CCL message never
reached me, so thanks Michel for replying) and I can send some recent
results. In fact, we have very recently introduced a new quantum similarity
based alignment scheme as well, which solves many problems associated with
most often used techniques. Also, we have recently shown that several
techniques involving reduced resolution quantum similarity methods contain
mathematical inconsistencies in the mathematical space where they are defined.

Best regards,

Patrick Bultinck
Ghent Quantum Chemistry Group
Belgium

>-= This is automatically added to each message by mailing script =-
>[email-masked] -- To Everybody  | [email-masked] -- To Admins
>Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: [email-masked]
>
>
>
>