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Suggested by: Gary Fromert


All molecular property predictors are calculated using fragment-based contributions. Molsoft introduces an original method for splitting a molecule into a set of linear or non-linear fragments of different length and representation levels and counting the number of occurrences of each chemical pattern found. A Partial Least Squares (PLS) regression model was built and optimized for a particular property using a leave-50%-out cross-validation calculation. The method is very robust and fast (about 5K of compounds per second).


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Least-Squares Analysis Methods

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