Expanding the Chemical Space of a Hit Molecule Obtained by Fragment Screening

Time: 2:00 pm
day: Day One

Details:

  • The development of antibiotics through rational design by pinpointing fragment molecules that bind an RNA hairpin within the ribosomal PTC and then ‘grew’ the fragment molecules computationally into drug-sized molecules with improved inhibition
  • The use of state-of-the-art data-driven algorithms to effectively grow the fragments into drug-sized molecules
  • The study yielded four molecules that effectively inhibited ribosomal activity through specific binding to the PTC

Speakers:

Barak Akabayov
Barak Akabayov

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