Figure 2
Example of ensemble construction and classification. A) PDB structure is shown in green, the second conformer in the synthetic crystal is in gray. The two structures classified by Lasso as variable are shown in blue and the two as variable due to noise, in red. B) Summary of the algorithm output using synthetic data. RMSD is calculated with respect to the PDB structure (green). Suitability of the linear model and statistical significance of the regression coefficients were evaluated using standard techniques (R2 and t-test).