ADMET Predictor® Tutorial Series: Predicting pKa

Authors: Lawless M
Software: ADMET Predictor®
Division: Cheminformatics

This tutorial for ADMET Predictor provides an in-depth look at the S+ pKa model, which is trained on a massive dataset of over 71,000 ionization constants. Key topics include customizing calculation settings, visualizing macrostate and microstate ionization fractions, and generating log D and solubility-vs-pH profiles. The video also explains how pKa descriptors are used in simulations like GastroPlus® to predict oral absorption and discusses output options for cheminformatics and docking studies.