Understanding and predicting cell permeability of compounds in the beyond rule of 5 space
|Date||07.12.2021 – 16:15 › 17:15|
|Speaker||Prof. Jan Kihlberg, Uppsala University|
|Category||Conferences - Seminars|
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.
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- Christian Heinis