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SUMMARY:Understanding and predicting cell permeability of compounds in the
  beyond rule of 5 space
DTSTART:20211207T161500
DTEND:20211207T171500
DTSTAMP:20260510T022856Z
UID:6a7f221773e7f4b4f37c1033ca16a301116f3b4aaaa361e08e4f7f49
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Jan Kihlberg\, Uppsala University\nWe have studied how f
 ar chemical space that contains cell permeable and orally absorbed compoun
 ds extends beyond Lipinski’s rule of 5 and the structure-property relati
 onships of compounds in this space. They often behave as molecular chamele
 ons\, which may allow them to combine aqueous solubility\, cell permeabili
 ty 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 le
 arning in our hands will be discussed.\n 
LOCATION:https://epfl.zoom.us/j/62430541332
STATUS:CONFIRMED
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