CCL: Estimating applicability of fingerprint model

[Rajarshi Guha <rguha_._indiana.edu>]

 Sent to CCL by: Rajarshi Guha [rguha- -indiana.edu]
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On Jul 11, 2008, at 11:33 AM, Iain Wallace iain.m.wallace * gmail.com
 wrote:
>  Hi all,
> I have built a model to classify compounds into two classes using
>  the Pipeline pilot Bayesian fingerprint classifier (ECFP_4
>  Fingerprints).   I was wondering if anyone has any experience on
>  how to estimate how well the model I have built will transfer to
>  other libraries? I know that I should only apply the model to
>  compounds drawn from a similar distribution, but I have no idea how
>  to what steps I should take to ensure that this criteria is met.
>  
A relatively simple approach is to use the method described in JCAMD,
 2008, 22, 367-384 (http://dx.doi.org/10.1007/s10822-008-9192-9)
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 Rajarshi Guha  <rguha(_)indiana.edu>
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 Brain fried -- Core dumped
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