7.4. Customizing ADMET Risk

7.4. Customizing ADMET Risk

ADMET Risk rules are an extension of the Lipinski’s Rule of Five for evaluating a compound's “drug-(un)likeness.” Our Risk rules span a wide range of calculated and predicted properties that represent potential obstacles for a compound's successful development as a drug, in particular, as an orally active drug. A short mnemonic identifies each rule in a Risk model. For example, the S+Absn_Risk model includes a rule for molecule’s size, which is identified by the “Sz” mnemonic as shown:

Sz: MWt > 450{550} OR N_Atoms > 32{38} OR MolVol > 475{550} ...

If a structure violates a rule in a Risk model, then the corresponding mnemonic is added to the ADMET Code string to create an ADMET Code output.

In this tutorial, you will use the ADMET Risk Editor to modify an existing ADMET Risk model and save the modified set of rules as a new Risk model. This tutorial is divided into seven separate sections:

• Loading the Data

• Saving a Modified Lipinski Rule of 5 File

• Modifying the Rule for Hydrogen Bond Donors

• Adding Another Logical Expression to an Existing Rule

• Adding a New Rule Based on Molal Volume

• Adding New ADMET Risk Rule Models

• Applying and Examining the New ADMET Risk Rules