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We utilized the prcomp function for the PCA and the vegan package (Oksanen et al. 2013) implemented in the R software version 3.0.1 (R Core Team 2013) for the Mantel tests.
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For the figures showing principal component analysis, we used the prcomp function in R. We used DAVID functional annotation tool for a Gene Ontology enrichment analysis [ 42, 43], taking one term from each cluster in the output and requiring a 5%% Benjamini-adjusted p-value produced by DAVID.
Principal component analysis (using the prcomp function with scale = T) and cluster analysis was performed on the dataset of 259 compounds with 86 CDK descriptors using R.
A subtlety that affects the numerical accuracy of calculations is the divisor N used for the covariance matrix in the princomp function (an EVD-based PCA implementation) and the divisor N−1 used in the prcomp function (an SVD implementation) [17].
We used the prcomp function in R to perform the PCA.
Principal Component Analysis (PCA) was applied using the prcomp function in R stats package with default parameters except that the center parameter was set to FALSE.
Principal component analysis was performed using the prcomp function.
Calculations were performed in R using the prcomp function.
Principal Component Analysis was performed on these matrices using the prcomp function.
The prcomp function in R was used to perform PCA of SNP genotypes.
This was performed in R 2.7.2 where the prcomp function was used to obtain the components.
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