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2010 Mar 01
0
Is package "dr" appropriate for reducing the dimensionality of molecules conformational space ?
..., distances, and so on) and automatically discriminate between descriptors that correlate with work curves and descriptors which are not involved in the reactive pathway. I thought I could perform a dimensionality reduction first (experimenting with some common non-linear methods) and then perform regressionto estimate the correlation (dependence) of the survived variables with the work curves. Then i came across R package "dr" which apparently does it all in one step. Unluckily the examples that come with dr documentation are far away from the research field I am involved in. I know dimensiona...