Subject: CCL: About the alignment of CoMFA

From: Jinsong Zhao <zh_jinsong*at*yahoo.com.cn>
Date: Wed, 9 Jul 2003 09:59:02 +0800 (CST)

Dear all,

I have a series of structure similar chemicals. After
I optimizate each compound with minimum energy, I
found the alignment was poor (all the compounds were
aligned to a maximum common structure).

I am wondering if it's reasonable that I just minimize
the subset of a chemical structure, i.e., I let the
conformation of the common structure unchanged.

I really appreciate any comments or suggestions!

Best regards,

Jinsong   

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