Supplementary Files for Pore-Level QSAR on Aquaporins

These files include:1) the output files from PoreWalker tool used in the pore-level QSAR performed2) FASTA files with the sequences of the AQ(G)Ps analyzed3) Excel files with the AQ(G)Ps' pore z-coordinate and the per-residue Kyte–Doolittle hydrophobicity indexes and B-factor values4) an ad-hoc Python script prepared to perform LASSO regression, statistical and y-scrambling analyses5) Excel files with the non-corrected and the corrected water permeability datasets6) the PDB files with the AlphaFold models for the set of AQPs used for external validation7) the output files from PoreWalker tool for the set of AQPs used for external validation8) A PDF file with the overview and calculations performed accross external validation9) Excel files with the data of B-factor-derived pore descriptors for the selectivity filter region, the pore z-coordinate trimming and the entire protein10) the Supplementary Information Table S5 including the resolution, experimental conditions and other relevant information related to crystallization of the AQ(G)Ps modeled本数据集包含如下文件： 1) 用于孔水平定量构效关系（pore-level QSAR）分析的PoreWalker工具输出文件 2) 包含所分析的AQ(G)Ps序列的FASTA格式文件（FASTA） 3) 包含AQ(G)Ps的孔z坐标、残基层面Kyte-Doolittle疏水性指数与B因子（B-factor）数值的Excel格式文件 4) 用于执行LASSO回归、统计分析及y轴置换（y-scrambling）分析的定制Python脚本 5) 包含未校正与已校正水通透性数据集的Excel格式文件 6) 用于外部验证的一组水通道蛋白（AQPs）的AlphaFold预测模型对应的PDB格式文件（PDB） 7) 用于外部验证的AQPs集合的PoreWalker工具输出文件 8) 包含本次外部验证全流程概述及所执行计算结果的PDF文件 9) 包含选择性过滤区域、孔z坐标截选范围及整条蛋白的B因子衍生孔特征描述符数据集的Excel格式文件 10) 补充信息表S5（Supplementary Information Table S5），其中收录了所建模AQ(G)Ps的结晶分辨率、实验条件及其他相关结晶信息