Fig. 3

Comparison of Imputation Methods by Toxpi Score. a Root Mean Square Error between Imputed Simulated Data ToxPi Scores and Imputed Raw Data Chemical Scores. After imputation and ToxPi calculation, scores were compared to the ToxPi scores using the standard “0” method. RMSE density distributions are separated by imputation method. The distribution of kNN is centered at the lowest RMSE compared to the other methods. Binomial, LLS, and Mean imputation are heavily overlapped. SVD is centered similarly, but shows a wider spread. Maximum imputation has the largest RMSE. b ToxPi Score Variance of Imputed Simulated Data ToxPi Scores. Amongst 1000 replicate simulations, the variance for each of 426 chemicals was calculated. Compared to SVD, all other methods present relatively low variability from chemical to chemical. SVD has an extremely wide range of ToxPi Score variability