WATER the Web Application To Estimate Response may be used to generate activity models and afterwards to apply these models to candidate substances.

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Models are build based on the frequency of features in a training set of active and inactive compounds. Several models should be available varying in the kind of features, which are used and the statistical method to estimate the activity from the frequency data.
Further detail s on the models and how WATER works may be found in the theory section. Please be aware that WATER is (as most things are) a GIGO (Garbage In Garbage Out) approach so be sure to read the theory section.

To create a model you must do the following steps:

1. Define a training data set
2. Create the model based on the data set

1. Define a training data set (with compounds not used to compute model).
2. Validate the model based on the training set

1. Define a candidate set
2. Apply the model to this candidate set
3. Apply the model to a standard set if you like

Page Owner: Alberto Gobbi - Last updated: November 3, 1999