Webinar Archives

Jun 16

Computational Workflows for Bifunctional Degrader Design

Jianxin Duan / 段践辛


Specific proteins within cells can be targeted for degradation by ubiquitin‐protease systems using bifunctional small molecule “degraders”. This presentation highlights ongoing efforts at Schrödinger to develop computational workflows to address different design challenges of bifunctional degraders. Workflows include the conformational sampling of the isolated bifunctional degrader, the determination of the degrader exit vector, the prediction of the target-degrader-ligase ternary complexes, and linker enumeration strategies. Finally, preliminary method validation using available public crystal structures and highlights of their limitations.


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