PLS-DA

[Marawan Ahmed]

Hi, I am asking if bio3D supports the implementation of the PLS-DA algorithm or something similar to cluster/discriminate the ensembles coming from different MD simulations of the same protein bound to different partners.

Regards, Marawan

[Xinqiu Yao]

Hi,

Can you provide more details about PLS-DA, better with appropriate literatures? Then, we may consider including it if necessary. Thanks!

[Marawan Ahmed]

Here is one study: http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1002704 and also: http://aip.scitation.org/doi/full/10.1063/1.4961227

I was also asking if you have an implementation of the causality algorithm, derived from information theory, similar to what is discussed here: http://www.sciencedirect.com/science/article/pii/S0006349509012375

[Lars Skjærven]

This looks interesting Marawan and would be a nice addition to structure analysis in bio3d. Feel free to contribute if you are interested and we'll aid when the first draft is in place.