Understanding and predicting cell permeability of compounds in the beyond rule of 5 space


Event details

Date 07.12.2021
Hour 16:1517:15
Speaker Prof. Jan Kihlberg, Uppsala University
Location Online
Category Conferences - Seminars
Event Language English

We have studied how far chemical space that contains cell permeable and orally absorbed compounds extends beyond Lipinski’s rule of 5 and the structure-property relationships of compounds in this space. They often behave as molecular chameleons, which may allow them to combine aqueous solubility, cell permeability and target binding; properties that otherwise would have been mutually exclusive. Predicting the properties of molecular chameleons is difficult, but the scope and limitations of conformational sampling and machine learning in our hands will be discussed.

Practical information

  • Informed public
  • Free


  • Christian Heinis