Supplemental data for Conformational dynamics in the membrane penetration of bispecific targeted degrader therapeutics, Inganäs et al.

Supplemental data for Conformational dynamics in the membrane penetration of bispecific targeted degrader therapeutics, Inganäs et al. Molecular formula strings.xlsx contains SMILES format structures and separation into E3 ligase ligand, linker and POI ligand substructures for all 3589 analyzed PROTACs, and their original literature references. 2D Key experimental details.xlsx contains molecular properties calculated from 2D structures (used in Table 1). 3D Key experimental details.xlsx contains molecular properties calculated from 3D structures (Figure 2). Membrane simulation details.xlsx contains details on the PROTAC–membrane simulations (Figures 3-5), and Experimental key details.xlsx contains details on the experimental measurements of PROTAC–cell membrane interactions (Figures 3 and 5).Inganäs等人发表的《双特异性靶向降解疗法的膜穿透构象动力学》补充数据。《分子式字符串.xlsx》包含全部3589个经分析的蛋白水解靶向嵌合体（Proteolysis Targeting Chimeras, PROTAC）的简化分子线性输入序列（SMILES）格式结构，以及将其拆分为E3连接酶配体、连接臂和靶蛋白（Protein of Interest, POI）配体的子结构信息，同时附带其原始文献参考文献。《2D关键实验细节.xlsx》包含从二维结构计算得到的分子性质数据（用于表1）。《3D关键实验细节.xlsx》包含从三维结构计算得到的分子性质数据（用于图2）。《膜模拟细节.xlsx》包含PROTAC-膜模拟实验的相关细节（对应图3至图5）；《实验关键细节.xlsx》则包含PROTAC与细胞膜相互作用的实验测量细节（对应图3和图5）。