Subject: QSAR / QSPR /QSOR Datasets

From: "David B.Turner" <[email-masked]>
Date: Fri, 22 Aug 1997 14:57:09 +0100

Hello

I am looking for QSAR datasets for which either or both classical 
QSAR / 3D-QSAR (eg CoMFA) do not provide good correlations
with biological activity (QSAR) or a property (QSPR). The purpose
of this is to test the effectiveness of an ALIGNMENT-FREE QSAR method
known as EVA. EVA is based upon fundamental IR-range frequencies and
has proved to be an extremely effective means of developing models 
that are both internally and externally predictive. So far I have had 
NO failures with EVA when applied to 14 or so randomly selected CoMFA
datasets.

I am also looking for QSAR-size datasets with odour/smell related 
data (QSOR), again particularly where other descriptors/methods  have failed
to provide adequate models. There has been some publicity recently 
regarding a theory put forward by Luca Turin - "A spectroscopic 
mechanism for primary olfactory reception." EVA seems  ideally suited
to testing this theory.

Thanks

David Turner
Dr David B. Turner
Dept. of Information Studies
University of Sheffield,
Sheffield S10 2TN
UK
Tel.: 0114 2222 679   Fax.: 0114 2780 300
E-mail: [email-masked]