CCL: Estimating applicability of fingerprint model
- From: "Iain Wallace"
<iain.m.wallace{=}gmail.com>
- Subject: CCL: Estimating applicability of fingerprint model
- Date: Fri, 11 Jul 2008 11:33:22 -0400
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.
For instance, I would like to score the Zinc database (all commercially
available compounds) to find new interesting molecules, and I am wondering if
anyone has any tips on problems I should look out for,
Thanks for alot
for any advice
Iain