2.13. Property Theory and Details

2.13. Property Theory and Details

Several aspects of ADMET Predictor models merit more detailed theoretical exploration than is provided elsewhere in the Manual:

• Subtleties of Multiprotic Ionization is based on supplemental information from Fraczkiewitcz et al. (2015). It lays out the theory underlying microstate analysis and how the current S+pKa model developed in collaboration with Bayer AG was validated.

• Solubility in Simulated Gastrointestinal Fluid presents details on how the data used to build our biorelevant solubility models (S+FaSSGF, S+FaSSIF, and S+FeSSIF) were obtained.

• Descriptor Definitions describes the atomic and molecular descriptors available in ADMET Predictor and ADMET Modeler.

• Lipole Moment section describes details on newly introduced descriptors and how it is calculated.

• pH-Dependent Attributes for Use in Models section provides detail how the user can build user models using specification of a pH value for descriptors or models that depend on pH