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SUMMARY:Structure-based Drug Design and Molecular Optimisation with Diffus
 ion Models - Charlie Harris\, University of Cambridge
DTSTART:20230228T130000Z
DTEND:20230228T140000Z
UID:TALK195265@talks.cam.ac.uk
CONTACT:Mateja Jamnik
DESCRIPTION:Structure-based drug design (SBDD) aims to design small-molecu
 le ligands that bind with high affinity and specificity to pre-determined 
 protein targets. Traditional SBDD pipelines start with large-scale docking
  of compound libraries from public databases\, thus limiting the explorati
 on of chemical space to existent previously studied regions. Recent machin
 e learning methods approached this problem using an atom-by-atom generatio
 n approach\, which is computationally expensive. In this talk\, I will ref
 rame SBDD as a 3D-conditional generation problem and present DiffSBDD\, an
  SE(3)-equivariant 3D-conditional diffusion model that generates novel lig
 ands conditioned on protein pockets. Comprehensive in silico experiments d
 emonstrate the efficiency of DiffSBDD in generating novel and diverse drug
 -like ligands that engage protein pockets with high binding energies as pr
 edicted by in silico docking. Furthermore\, we show that DiffSBDD is capab
 le of molecular optimisation and redesign out-of-the-box using inpainting.
 \n\n"You can also join us on Zoom":https://zoom.us/j/99166955895?pwd=SzI0M
 3pMVEkvNmw3Q0dqNDVRalZvdz09\n
LOCATION:Lecture Theatre 2
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