Subject: alignment and QSAR?

From: Jianxin Guo <[email-masked]>
Date: Mon, 11 Sep 2000 17:50:09 -0700 (PDT)

Hi, CCLers,
Most of commercial software for 3D or 4D QSAR required
for alignment of the molecules. Which is necessary for
the field analysis (especially for CoMFA) and 3D
descriptors. However, we know the tooplogy of the
molecules structure determine the possibility of the
alignment.so there must be some mothods to avoid the
slow alignment. Are there any good papers for
discussing this issue?
Even for the alignment, the so-called pharmacophore or
template should be used. The idea is similar, which is
better? The pharmacophore asked information about the
docking packet. so template is simpler as a starting
point?
Thanks,
Jianxin

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