Article ID: 1483 - Last Modified: May 10, 2011
Does Schrödinger have a statistical method that can categorize compounds or build an activity model based on decision trees?
Yes. Use the Recursive Partitioning application in Canvas. In addition, there is an option to build an ensemble model. This is a good method to build a robust multi-tree model.
The ensemble classifier in Canvas can be compared to random forest, with the difference being that Canvas builds each tree from a different random sample of the training set, whereas random forest uses the full training set, but chooses a different random pool of X variables at each decision node.
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