QM Calculations in ADMET Prediction.

In recent years, there has been an increase in the application of quantum mechanics (QM) methods to describe properties related to the ADMET profile of small molecules. The application of these methods allows calculating useful descriptors and physiochemical properties contributing to ADMET prediction. Considering that QM methods are the only one that describe the electronic state of a molecules, such methods are particularly useful for studying the metabolism of drugs; furthermore, the introduction of mixed QM and molecular mechanics (QM/MM) is also increasing the understanding of drug interaction with cytochromes from a mechanistic point of view. Finally, combining the increase number of experimental data with machine learning algorithms and QM-derived descriptors allowed the creation of an end-user software capable of affecting the drug discovery process.