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Computational Workflows for Bifunctional Degrader Design
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.

计算机辅助双功能小分子降解剂设计流程
利用双功能小分子“降解剂”,泛素-蛋白酶系统可以针对细胞内的特定蛋白质进行降解。本次网络研讨会我们将重点介绍薛定谔正在开发的计算工作流程,以解决双功能降解剂设计的不同挑战。包括分离的双功能降解体的构象取样、降解体出口向量的确定、目标降解体连接酶三元复合物的预测以及连接体计数策略。最后,利用可用的公共晶体结构对方法进行初步验证,并突出其局限性。

Jun 16, 2021 03:00 PM in Beijing, Shanghai

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