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Diffstat (limited to 'loael.Rmd')
| -rw-r--r-- | loael.Rmd | 7 |
1 files changed, 6 insertions, 1 deletions
@@ -182,7 +182,8 @@ algorithm for the prediction of quantitative properties. First all fingerprint features with identical values across all neighbors are removed. The reamining set of features is used as descriptors for creating a local weighted PLS model with atom environments as descriptors and model similarities as weights. The -`plsr` function of the `pls` R package [@pls] is used for this purpose. +`pls` method from the `caret` R package [@Kuhn08] is used for this purpose. + Finally the local PLS model is applied to predict the activity of the query compound. @@ -190,10 +191,14 @@ If PLS modelling or prediction fails, the program resorts to using the weighted mean of the neighbors LOAEL values, where the contribution of each neighbor is weighted by its similarity to the query compound. +default settings for tuning + ### Applicability domain Christoph: TODO +Prediction intervals were obtained from the `predict` function. + ### Validation For the comparison of experimental variability with predictive accuracies we |