Data for: A machine learning approach to discriminate MR1 binders: the importance of the phenol and carbonyl fragments

A machine learning approach to discriminate MR1 binders: the importance of the phenol and carbonyl fragments

An excel file includes descriptor table, the 2D images of the entire dataset, name of the descriptors, descriptor importance suggested by the models, details of the LR model, and model performance metrics are provided as Supplementary Material.

区分MR1结合配体的机器学习方法：酚与羰基片段的重要性

本研究的补充材料包含一份Excel文件，其中涵盖描述符（descriptor）表格、全数据集的二维图像、描述符名称、模型评估得到的描述符重要性、LR模型的详细信息，以及模型性能指标。