I need suggestions on how to perform the validation of the 3D-QSAR model apart from the test set i.e. by means of an external dataset from different source. The QSAR model has been generated using a congeneric series of inhibitors.
Kindly suggest whether its possible or not, as I have already performed the external validation through test set.
See this article hope it will help you..
http://pubs.acs.org/doi/abs/10.1021/ci800253u
Hi,
I strongly recommend that you look these papers:
P. K. Ojha, I. Mitra, R.N. Das, K. Roy, Chemometrics
Intell. Lab. Sys. 107(1), 194 (2011)
K. Roy, I. Mitra, S. Kar, P.K. Ojha, R.N. Das,
H. Kabir, J. Chem. Inf. Model. 52(2), 396 (2012)
If you already have an external validation group, you can use these statistical parameters (mentioned in the papers) to validate your QSAR model, from the predictive point of view.
Hope this information will be useful...
Regards
Rodrigo
Hi,
Yeah, you can go for Guner-Henry and enrichment studies and see how doe your hypothesis respond to actives.
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