vendredi 20 janvier 2017

Software options to build multiple linear regression QSAR/QSPR models

I am in the process of scoping out software to build multiple linear regression QSAR/QSPR models, but am having difficulty in finding an appropriate software/package. Most advice refers to a stepwise approach and I need stochastic (genetic algorithm and/or simulation annealing) methods to do the following:

a) Restrict the number of terms the regression can have (say between 4 and 7), and

b) Investigate intermediate data of the simulated annealing and generations of the genetic algorithms (i.e. I want to ensure the genetic algorithm/simulated annealing methods have converged and that the objective function has been minimised),

c) I would like to investigate the best regression model, but also scrutinise the next, say, 10 best ones.

I have looked into using R packages, but I have not found a package that can fulfil all my aforementioned requirements a)-c).

Do you know software that can fulfil a)-c)? I prefer an opensource solution, but am also open to a commercial option.

I appreciate your input on this. Thank you.

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