Subject: CCL: Why two different results in SYBYL

From: Jinsong Zhao <zh_jinsong~at~yahoo.com.cn>
Date: Thu, 27 May 2004 16:07:30 +0800 (CST)

Dear all,

I perform CoMFA using SYBYL 6.7 with CoMFA field obtained by two
methods. And I got two different results for the same database.

First, I use the default setting, and I got the relative contribution
of steric and electrostatic field: 0.310/0.690.

And then, I calculated the steric and electrostatic field respectively,
and perform PLS analysis on the steric, electrostatic fields and
bio-activity data. And got the relative contribution: 0.150/0.850.

And the contour maps of CoMFA is also very different.

I hope to know why there is such difference. Any suggestions will be
really appreciated.

Best wishes,

Jinsong

=====
(Mr.) Jinsong Zhao
Ph.D. Candidate
School of the Environment
Nanjing University
No.22 Hankou Road, Najing 210093
P.R. China
E-mail: zh_jinsong~at~yahoo.com.cn

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