Tutorial Notes, Tips and Warnings

WARNING:

In this tutorial, you created modified ADMET Risk rules and saved these rules to a file. You must be very careful when you are defining new rules or modifying rules that refer to one or more user input columns. If an input file lacks even one of these referenced columns, an error is generated, and you cannot analyze the file.

Although you can modify .ro5 files in any text editor (Notepad, Wordpad, and so on), if you are a beginning user, Simulations Plus does not recommend that you do so. Each term must be separated by one tab character and you must strictly observe the syntax rules. It is simply much safer to use the ADMET Risk Editor to create or modify rules.

ADMET Risk filters are a powerful tool for screening libraries of compounds for a wide variety of desirable property values. Although ADMET Predictor comes with many predefined filters, you should consider adding your own customized filter rules based not only on molecular descriptors and default properties, but also, on your own custom predictive models. For example, assigning a point when various toxicity predictions exceed threshold values can provide ADMET Risk scores that help you to eliminate potential problem molecules very early in discovery, which, in turn, allows you to focus on more promising candidates.

For detailed information about the indicated topic, see the referenced chapters, section, and/or appendices in the ADMET Predictor User’s Manual:

• seeADMET Risk